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ACDBLOCKS-ZINC00442771

 MMsINC code: MMs00000220
Type: Neutral
Formula: C10H7ClN2O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1C=O
InChI:   InChI=1/C10H7ClN2O/c11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.632 g/mol  logS: -2.9565  SlogP: 2.5426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0611443  Sterimol/B1: 2.21843  Sterimol/B2: 2.56997  Sterimol/B3: 3.13316
  Sterimol/B4: 5.35482  Sterimol/L: 12.6408 
 
 Surface and Volume Properties
  Accessible surface: 381.692  Positive charged surface: 185.055  Negative charged surface: 196.637  Volume: 181
  Hydrophobic surface: 261.96  Hydrophilic surface: 119.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.