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CHEMSTAR-ZINC03165132

 MMsINC code: MMs01085243
Type: Neutral
Formula: C7H3IN2O2
SMILES:   Ic1cc(cc([N+](=O)[O-])c1)C#N
InChI:   InChI=1/C7H3IN2O2/c8-6-1-5(4-9)2-7(3-6)10(11)12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.017 g/mol  logS: -3.51756  SlogP: 2.07108  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.56159e-07  Sterimol/B1: 2.35726  Sterimol/B2: 2.35874  Sterimol/B3: 2.95626
  Sterimol/B4: 7.19004  Sterimol/L: 10.5196 
 
 Surface and Volume Properties
  Accessible surface: 362.167  Positive charged surface: 93.0213  Negative charged surface: 269.145  Volume: 159.875
  Hydrophobic surface: 199.975  Hydrophilic surface: 162.192
 
 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.