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PUBCHEM-ZINC03093514

 MMsINC code: MMs02992493
Type: Neutral
Formula: C9H9N3O3
SMILES:   O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C9H9N3O3/c1-7(13)11-10-6-8-2-4-9(5-3-8)12(14)15/h2-6H,1H3,(H,11,13)/b10-6+

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Potential Energy
Epot(MMFF94)=68.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.189 g/mol  logS: -2.56784  SlogP: 1.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00500779  Sterimol/B1: 2.37482  Sterimol/B2: 2.37529  Sterimol/B3: 3.51929
  Sterimol/B4: 4.22453  Sterimol/L: 14.9873 
 
 Surface and Volume Properties
  Accessible surface: 412.873  Positive charged surface: 205.122  Negative charged surface: 207.752  Volume: 184.625
  Hydrophobic surface: 241.997  Hydrophilic surface: 170.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.