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PUBCHEM-ZINC04590881

 MMsINC code: MMs03138672
Type: Neutral
Formula: C13H12N4O3
SMILES:   O=C(Nc1ccccc1)NNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H12N4O3/c18-13(14-10-6-2-1-3-7-10)16-15-11-8-4-5-9-12(11)17(19)20/h1-9,15H,(H2,14,16,18)

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Potential Energy
Epot(MMFF94)=94.0685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.264 g/mol  logS: -3.73957  SlogP: 2.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185465  Sterimol/B1: 2.81281  Sterimol/B2: 2.92905  Sterimol/B3: 4.1119
  Sterimol/B4: 4.73086  Sterimol/L: 16.1611 
 
 Surface and Volume Properties
  Accessible surface: 488.545  Positive charged surface: 229.646  Negative charged surface: 258.899  Volume: 242.5
  Hydrophobic surface: 349.122  Hydrophilic surface: 139.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.