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PEAKDALE-ZINC01504597

 MMsINC code: MMs02613779
Type: Neutral
Formula: C9H7ClN2
SMILES:   Clc1ccc(cc1)-c1cn[nH]c1
InChI:   InChI=1/C9H7ClN2/c10-9-3-1-7(2-4-9)8-5-11-12-6-8/h1-6H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.622 g/mol  logS: -2.98159  SlogP: 2.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.39149e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10258  Sterimol/B3: 2.60543
  Sterimol/B4: 4.93535  Sterimol/L: 12.2731 
 
 Surface and Volume Properties
  Accessible surface: 353.272  Positive charged surface: 162.543  Negative charged surface: 190.73  Volume: 164.625
  Hydrophobic surface: 265.881  Hydrophilic surface: 87.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.