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PUBCHEM-ZINC00505358

 MMsINC code: MMs02694836
Type: Neutral
Formula: C14H10ClN3O
SMILES:   Clc1ccccc1-c1[nH]nc(n1)-c1ccc(O)cc1
InChI:   InChI=1/C14H10ClN3O/c15-12-4-2-1-3-11(12)14-16-13(17-18-14)9-5-7-10(19)8-6-9/h1-8,19H,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.707 g/mol  logS: -5.72704  SlogP: 3.4977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00150317  Sterimol/B1: 2.097  Sterimol/B2: 2.24467  Sterimol/B3: 3.52886
  Sterimol/B4: 4.89742  Sterimol/L: 15.7693 
 
 Surface and Volume Properties
  Accessible surface: 472.005  Positive charged surface: 240.587  Negative charged surface: 231.417  Volume: 241.625
  Hydrophobic surface: 361.684  Hydrophilic surface: 110.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.