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CHEMBRIDGE-ZINC00471307

 MMsINC code: MMs00626977
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(nc1Cc1ccc(cc1)C)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13N3O3/c1-11-2-4-12(5-3-11)10-15-17-16(18-22-15)13-6-8-14(9-7-13)19(20)21/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -6.25081  SlogP: 3.54399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765425  Sterimol/B1: 2.50235  Sterimol/B2: 2.5394  Sterimol/B3: 4.882
  Sterimol/B4: 6.19398  Sterimol/L: 17.2215 
 
 Surface and Volume Properties
  Accessible surface: 542.642  Positive charged surface: 265.644  Negative charged surface: 276.998  Volume: 272
  Hydrophobic surface: 415.738  Hydrophilic surface: 126.904
 
 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.