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CHEMBRIDGE-ZINC00859494

 MMsINC code: MMs00645110
Type: Neutral
Formula: C15H11N3O3
SMILES:   o1nc(nc1Cc1ccccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H11N3O3/c19-18(20)13-8-4-7-12(10-13)15-16-14(21-17-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9801 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: 0.0817451  Sterimol/B1: 2.31719  Sterimol/B2: 3.85503  Sterimol/B3: 4.72152
  Sterimol/B4: 5.48596  Sterimol/L: 15.6295 
 
 Surface and Volume Properties
  Accessible surface: 514.031  Positive charged surface: 238.672  Negative charged surface: 275.359  Volume: 253.75
  Hydrophobic surface: 387.043  Hydrophilic surface: 126.988
 
 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.