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PUBCHEM-ZINC06071164

 MMsINC code: MMs03524003
Type: Tautomer
Formula: C13H10ClN3
SMILES:   Clc1[nH]ccc-2nc(nc1-2)-c1ccc(cc1)C
InChI:   InChI=1/C13H10ClN3/c1-8-2-4-9(5-3-8)13-16-10-6-7-15-12(14)11(10)17-13/h2-7,15H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.697 g/mol  logS: -4.75157  SlogP: 3.53832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00417456  Sterimol/B1: 2.10375  Sterimol/B2: 2.5123  Sterimol/B3: 4.02441
  Sterimol/B4: 5.11489  Sterimol/L: 14.5659 
 
 Surface and Volume Properties
  Accessible surface: 458.295  Positive charged surface: 212.933  Negative charged surface: 240.051  Volume: 225.75
  Hydrophobic surface: 406.186  Hydrophilic surface: 52.109
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03524002
PUBCHEM-ZINC06071164