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ENAMINE-ZINC03278027

 MMsINC code: MMs01346339
Type: Neutral
Formula: C9H5ClN2O2
SMILES:   Cl\C(=C\C#N)\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H5ClN2O2/c10-9(4-5-11)7-2-1-3-8(6-7)12(13)14/h1-4,6H/b9-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.604 g/mol  logS: -3.86269  SlogP: 2.69808  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3654e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09889  Sterimol/B3: 2.55549
  Sterimol/B4: 6.24714  Sterimol/L: 13.2444 
 
 Surface and Volume Properties
  Accessible surface: 379.881  Positive charged surface: 120.283  Negative charged surface: 259.598  Volume: 173.875
  Hydrophobic surface: 217.531  Hydrophilic surface: 162.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.