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CHEMBRIDGE-ZINC00496713

 MMsINC code: MMs00630321
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(nc1-c1cc(cc(c1)C)C)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H13N3O3/c1-10-6-11(2)8-13(7-10)16-17-15(18-22-16)12-4-3-5-14(9-12)19(20)21/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -7.77564  SlogP: 3.92864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00482267  Sterimol/B1: 2.10615  Sterimol/B2: 2.51241  Sterimol/B3: 2.5164
  Sterimol/B4: 7.24543  Sterimol/L: 17.1085 
 
 Surface and Volume Properties
  Accessible surface: 534.556  Positive charged surface: 255.792  Negative charged surface: 278.764  Volume: 272.625
  Hydrophobic surface: 402.66  Hydrophilic surface: 131.896
 
 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.