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CHEMBRIDGE-ZINC02881486

 MMsINC code: MMs00734129
Type: Neutral
Formula: C22H17N3O3
SMILES:   o1nc(nc1-c1ccccc1CCc1ccccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C22H17N3O3/c26-25(27)19-11-6-10-18(15-19)21-23-22(28-24-21)20-12-5-4-9-17(20)14-13-16-7-2-1-3-8-16/h1-12,15H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -9.3191  SlogP: 5.09694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155205  Sterimol/B1: 2.52868  Sterimol/B2: 2.68605  Sterimol/B3: 2.79192
  Sterimol/B4: 11.5463  Sterimol/L: 15.9999 
 
 Surface and Volume Properties
  Accessible surface: 624.587  Positive charged surface: 299.072  Negative charged surface: 325.516  Volume: 348.25
  Hydrophobic surface: 509.381  Hydrophilic surface: 115.206
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.