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PUBCHEM-ZINC02008257

 MMsINC code: MMs02847596
Type: Neutral
Formula: C10H4ClN3O2
SMILES:   Clc1cc(C=C(C#N)C#N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C10H4ClN3O2/c11-9-1-2-10(14(15)16)8(4-9)3-7(5-12)6-13/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.614 g/mol  logS: -4.15311  SlogP: 2.67877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491547  Sterimol/B1: 2.49149  Sterimol/B2: 3.41505  Sterimol/B3: 4.65623
  Sterimol/B4: 5.78886  Sterimol/L: 11.9595 
 
 Surface and Volume Properties
  Accessible surface: 401.491  Positive charged surface: 128.958  Negative charged surface: 272.533  Volume: 190.5
  Hydrophobic surface: 190.441  Hydrophilic surface: 211.05
 
 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.