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NCID-ZINC04522357

 MMsINC code: MMs02389097
Type: Neutral
Formula: C7H5N3O2
SMILES:   O=[N+]([O-])c1ccccc1NC#N
InChI:   InChI=1/C7H5N3O2/c8-5-9-6-3-1-2-4-7(6)10(11)12/h1-4,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -2.4049  SlogP: 1.48778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134796  Sterimol/B1: 2.38638  Sterimol/B2: 2.45346  Sterimol/B3: 2.52486
  Sterimol/B4: 6.72661  Sterimol/L: 10.2557 
 
 Surface and Volume Properties
  Accessible surface: 328.914  Positive charged surface: 137.196  Negative charged surface: 191.718  Volume: 140.5
  Hydrophobic surface: 157.545  Hydrophilic surface: 171.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.