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CHEMDIV-ZINC03909927

 MMsINC code: MMs00920689
Type: Tautomer
Formula: C18H12Cl2N4
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccc(Cl)cc1)c(n2)-c1ncccc1
InChI:   InChI=1/C18H12Cl2N4/c19-12-4-7-14(8-5-12)22-18-17(15-3-1-2-10-21-15)23-16-9-6-13(20)11-24(16)18/h1-11,22H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.228 g/mol  logS: -5.21826  SlogP: 5.515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109599  Sterimol/B1: 3.71179  Sterimol/B2: 3.82299  Sterimol/B3: 5.37662
  Sterimol/B4: 7.67838  Sterimol/L: 14.206 
 
 Surface and Volume Properties
  Accessible surface: 578.79  Positive charged surface: 270.684  Negative charged surface: 308.106  Volume: 314
  Hydrophobic surface: 543.799  Hydrophilic surface: 34.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00920688
CHEMDIV-ZINC03909927