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PUBCHEM-ZINC02014848

 MMsINC code: MMs02851282
Type: Neutral
Formula: C11H9ClN2O
SMILES:   Clc1ccccc1C(=O)Cn1ccnc1
InChI:   InChI=1/C11H9ClN2O/c12-10-4-2-1-3-9(10)11(15)7-14-6-5-13-8-14/h1-6,8H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.659 g/mol  logS: -2.71665  SlogP: 2.6858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677607  Sterimol/B1: 2.48029  Sterimol/B2: 3.37717  Sterimol/B3: 3.8344
  Sterimol/B4: 6.21836  Sterimol/L: 13.4168 
 
 Surface and Volume Properties
  Accessible surface: 410.194  Positive charged surface: 235.313  Negative charged surface: 174.881  Volume: 200.25
  Hydrophobic surface: 357.94  Hydrophilic surface: 52.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.