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ACROSORGANICS-ZINC00153288

 MMsINC code: MMs00004719
Type: Neutral
Formula: C7H6N2O3
SMILES:   O=C(N)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -2.42723  SlogP: 0.6937  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.57563e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 2.56461
  Sterimol/B4: 5.87846  Sterimol/L: 11.1493 
 
 Surface and Volume Properties
  Accessible surface: 323.677  Positive charged surface: 137.694  Negative charged surface: 185.984  Volume: 138.5
  Hydrophobic surface: 139.879  Hydrophilic surface: 183.798
 
 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.