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CHEMBRIDGE-ZINC00858900

 MMsINC code: MMs00644971
Type: Neutral
Formula: C15H11N3O3
SMILES:   o1nc(nc1Cc1ccccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H11N3O3/c19-18(20)13-8-6-12(7-9-13)15-16-14(21-17-15)10-11-4-2-1-3-5-11/h1-9H,10H2

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Potential Energy
Epot(MMFF94)=89.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.271 g/mol  logS: -5.77689  SlogP: 3.23557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705193  Sterimol/B1: 2.20417  Sterimol/B2: 3.27851  Sterimol/B3: 5.21629
  Sterimol/B4: 5.24766  Sterimol/L: 15.8798 
 
 Surface and Volume Properties
  Accessible surface: 514.718  Positive charged surface: 237.78  Negative charged surface: 276.938  Volume: 252.625
  Hydrophobic surface: 387.201  Hydrophilic surface: 127.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.