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MAYBRIDGE-ZINC00173455

 MMsINC code: MMs02147145
Type: Neutral
Formula: C9H6N2O3
SMILES:   O=C(CC#N)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H6N2O3/c10-6-5-9(12)7-3-1-2-4-8(7)11(13)14/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.158 g/mol  logS: -2.73931  SlogP: 1.69118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675065  Sterimol/B1: 2.56582  Sterimol/B2: 2.885  Sterimol/B3: 3.37812
  Sterimol/B4: 6.42957  Sterimol/L: 12.0813 
 
 Surface and Volume Properties
  Accessible surface: 361.485  Positive charged surface: 158.069  Negative charged surface: 203.416  Volume: 165.75
  Hydrophobic surface: 189.449  Hydrophilic surface: 172.036
 
 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.