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ENAMINE-ZINC06789094

 MMsINC code: MMs01698601
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1cc(C)c(NC(=O)c2onc(c2)C)cc1
InChI:   InChI=1/C12H11ClN2O2/c1-7-5-9(13)3-4-10(7)14-12(16)11-6-8(2)15-17-11/h3-6H,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.36229  SlogP: 3.19714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147782  Sterimol/B1: 1.969  Sterimol/B2: 2.33806  Sterimol/B3: 2.62638
  Sterimol/B4: 6.73448  Sterimol/L: 15.6802 
 
 Surface and Volume Properties
  Accessible surface: 464.197  Positive charged surface: 224.775  Negative charged surface: 239.422  Volume: 222.375
  Hydrophobic surface: 401.415  Hydrophilic surface: 62.782
 
 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.