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ASINEX-ZINC00043482

 MMsINC code: MMs00063227
Type: Neutral
Formula: C7H7ClN2O
SMILES:   ClCC(=O)Nc1ncccc1
InChI:   InChI=1/C7H7ClN2O/c8-5-7(11)10-6-3-1-2-4-9-6/h1-4H,5H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.599 g/mol  logS: -1.40537  SlogP: 1.2589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0135016  Sterimol/B1: 2.36179  Sterimol/B2: 2.38516  Sterimol/B3: 2.90917
  Sterimol/B4: 4.81707  Sterimol/L: 11.9582 
 
 Surface and Volume Properties
  Accessible surface: 351.769  Positive charged surface: 197.99  Negative charged surface: 153.779  Volume: 148.625
  Hydrophobic surface: 217.557  Hydrophilic surface: 134.212
 
 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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Ions/Tautomers related molecules: no related molecules available.