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NCID-ZINC04633058

 MMsINC code: MMs02392315
Type: Neutral
Formula: C20H19Cl2N7O6
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)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.321 g/mol  logS: -3.55539  SlogP: 1.17537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035817  Sterimol/B1: 2.63443  Sterimol/B2: 3.53149  Sterimol/B3: 5.97362
  Sterimol/B4: 9.53971  Sterimol/L: 20.7044 
 
 Surface and Volume Properties
  Accessible surface: 781.63  Positive charged surface: 428.355  Negative charged surface: 353.274  Volume: 422.75
  Hydrophobic surface: 336.019  Hydrophilic surface: 445.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02392316
NCID-ZINC04633058