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NCID-ZINC01560867

 MMsINC code: MMs02223126
Type: Neutral
Formula: C11H8ClN3O2
SMILES:   Clc1ccc(cc1)\C=C(/C(=O)NC(=O)N)\C#N
InChI:   InChI=1/C11H8ClN3O2/c12-9-3-1-7(2-4-9)5-8(6-13)10(16)15-11(14)17/h1-5H,(H3,14,15,16,17)/b8-5-

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Potential Energy
Epot(MMFF94)=39.0055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.657 g/mol  logS: -3.4926  SlogP: 1.44188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599728  Sterimol/B1: 2.09799  Sterimol/B2: 3.66417  Sterimol/B3: 4.31152
  Sterimol/B4: 5.85055  Sterimol/L: 12.7852 
 
 Surface and Volume Properties
  Accessible surface: 440.036  Positive charged surface: 211.368  Negative charged surface: 228.668  Volume: 212.75
  Hydrophobic surface: 233.133  Hydrophilic surface: 206.903
 
 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.