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PUBCHEM-ZINC06417762

 MMsINC code: MMs03718900
Type: Neutral
Formula: C11H9ClN2O
SMILES:   Clc1nn(c(C)c1C=O)-c1ccccc1
InChI:   InChI=1/C11H9ClN2O/c1-8-10(7-15)11(12)13-14(8)9-5-3-2-4-6-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.659 g/mol  logS: -2.90384  SlogP: 2.64662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0499317  Sterimol/B1: 2.10459  Sterimol/B2: 2.10658  Sterimol/B3: 3.36428
  Sterimol/B4: 6.65978  Sterimol/L: 12.9066 
 
 Surface and Volume Properties
  Accessible surface: 406.575  Positive charged surface: 184.205  Negative charged surface: 222.37  Volume: 200.75
  Hydrophobic surface: 320.031  Hydrophilic surface: 86.544
 
 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.