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CHEMBRIDGE-ZINC00299886

 MMsINC code: MMs00603713
Type: Neutral
Formula: C13H11N3O3
SMILES:   O=C(NNc1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H11N3O3/c17-13(15-14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)16(18)19/h1-9,14H,(H,15,17)

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Potential Energy
Epot(MMFF94)=92.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -3.84239  SlogP: 2.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.81918e-07  Sterimol/B1: 2.09958  Sterimol/B2: 2.09989  Sterimol/B3: 3.67702
  Sterimol/B4: 4.76605  Sterimol/L: 16.3073 
 
 Surface and Volume Properties
  Accessible surface: 475.076  Positive charged surface: 202.942  Negative charged surface: 272.134  Volume: 229
  Hydrophobic surface: 331.062  Hydrophilic surface: 144.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.