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SIAL-ZINC04829422

 MMsINC code: MMs03926307
Type: Neutral
Formula: C13H11N3O3
SMILES:   O(C)c1ccc(N=Nc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C13H11N3O3/c1-19-13-7-5-10(6-8-13)14-15-11-3-2-4-12(9-11)16(17)18/h2-9H,1H3/b15-14-

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Potential Energy
Epot(MMFF94)=139.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -4.11829  SlogP: 4.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668072  Sterimol/B1: 2.52647  Sterimol/B2: 2.91721  Sterimol/B3: 3.54822
  Sterimol/B4: 5.77398  Sterimol/L: 14.3622 
 
 Surface and Volume Properties
  Accessible surface: 450.562  Positive charged surface: 226.511  Negative charged surface: 224.051  Volume: 228
  Hydrophobic surface: 357.719  Hydrophilic surface: 92.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.