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CHEMBRIDGE-ZINC00471691

 MMsINC code: MMs00627194
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(nc1Cc1ccc(cc1)C)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H13N3O3/c1-11-5-7-12(8-6-11)9-15-17-16(18-22-15)13-3-2-4-14(10-13)19(20)21/h2-8,10H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6397 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: 0.0976033  Sterimol/B1: 2.59929  Sterimol/B2: 2.77199  Sterimol/B3: 5.53078
  Sterimol/B4: 5.54827  Sterimol/L: 16.9914 
 
 Surface and Volume Properties
  Accessible surface: 542.593  Positive charged surface: 265.404  Negative charged surface: 277.189  Volume: 270.75
  Hydrophobic surface: 414.845  Hydrophilic surface: 127.748
 
 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.