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CHEMBRIDGE-ZINC00446476

 MMsINC code: MMs00617561
Type: Neutral
Formula: C15H11N3O3
SMILES:   o1nc(nc1-c1ccc(cc1)C)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H11N3O3/c1-10-5-7-11(8-6-10)15-16-14(17-21-15)12-3-2-4-13(9-12)18(19)20/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.271 g/mol  logS: -7.30172  SlogP: 3.62022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00250067  Sterimol/B1: 2.10239  Sterimol/B2: 2.51219  Sterimol/B3: 4.0935
  Sterimol/B4: 4.61446  Sterimol/L: 17.6378 
 
 Surface and Volume Properties
  Accessible surface: 510.854  Positive charged surface: 231.372  Negative charged surface: 279.482  Volume: 253.625
  Hydrophobic surface: 377.677  Hydrophilic surface: 133.177
 
 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.