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NCID-ZINC04633058

MMsINC code: MMs02392316

Type: Ionized
Formula: C20H17Cl2N7O6-2
SMILES:   Clc1cc(cc(Cl)c1NCCc1nc2c(nc1)N=C(NC2=O)N)C(=O)NC(CCC(=O)[O-]
)C(=O)[O-]
InChI:   InChI=1/C20H19Cl2N7O6/c21-10-5-8(17(32)27-12(19(34)35)1-2-13(30)31)6-11(22)14(10)24-4-3-9-7-25-16-15(26-9)18(33)29-20(23)28-16/h5-7,12,24H,1-4H2,(H,27,32)(H,30,31)(H,34,35)(H3,23,25,28,29,33)/p-2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.305 g/mol  logS: -4.07629  SlogP: -1.49403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379663  Sterimol/B1: 3.51096  Sterimol/B2: 5.07199  Sterimol/B3: 5.97929
  Sterimol/B4: 6.10153  Sterimol/L: 22.3287 
 
 Surface and Volume Properties
  Accessible surface: 756.116  Positive charged surface: 384.519  Negative charged surface: 371.597  Volume: 419.25
  Hydrophobic surface: 322.397  Hydrophilic surface: 433.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Parent related molecule:


MMs02392315
NCID-ZINC04633058