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ASINEX-ZINC00360828

 MMsINC code: MMs00124199
Type: Neutral
Formula: C13H11N3O3
SMILES:   O=C(Nc1ncccc1C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O3/c1-9-5-4-8-14-12(9)15-13(17)10-6-2-3-7-11(10)16(18)19/h2-8H,1H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=78.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -3.35869  SlogP: 2.55052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630569  Sterimol/B1: 2.1767  Sterimol/B2: 2.56421  Sterimol/B3: 3.88582
  Sterimol/B4: 6.78597  Sterimol/L: 13.9585 
 
 Surface and Volume Properties
  Accessible surface: 457.703  Positive charged surface: 247.283  Negative charged surface: 210.42  Volume: 229.625
  Hydrophobic surface: 352.981  Hydrophilic surface: 104.722
 
 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.