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PUBCHEM-ZINC01698172

 MMsINC code: MMs02818727
Type: Neutral
Formula: C19H20Cl2N10O3
SMILES:   Clc1cc(cc(Cl)c1NCc1nc2c(nc(nc2N)N)nc1)C(=O)NC(CCC(=O)N)C(=O)
N
InChI:   InChI=1/C19H20Cl2N10O3/c20-9-3-7(18(34)29-11(16(24)33)1-2-12(22)32)4-10(21)13(9)26-5-8-6-27-17-14(28-8)15(23)30-19(25)31-17/h3-4,6,11,26H,1-2,5H2,(H2,22,32)(H2,24,33)(H,29,34)(H4,23,25,27,30,31)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.342 g/mol  logS: -5.15156  SlogP: 0.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333192  Sterimol/B1: 2.77262  Sterimol/B2: 3.13466  Sterimol/B3: 4.7369
  Sterimol/B4: 7.75017  Sterimol/L: 21.6893 
 
 Surface and Volume Properties
  Accessible surface: 763.032  Positive charged surface: 458.798  Negative charged surface: 304.234  Volume: 415.5
  Hydrophobic surface: 286.862  Hydrophilic surface: 476.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: no related molecules available.