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CHEMBRIDGE-ZINC00085442

 MMsINC code: MMs00586922
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(nc1CCc1ccccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H13N3O3/c20-19(21)14-8-4-7-13(11-14)16-17-15(22-18-16)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2

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Potential Energy
Epot(MMFF94)=81.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -5.83836  SlogP: 3.42994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01274  Sterimol/B1: 2.60946  Sterimol/B2: 2.85332  Sterimol/B3: 4.10656
  Sterimol/B4: 4.56998  Sterimol/L: 18.7662 
 
 Surface and Volume Properties
  Accessible surface: 541.652  Positive charged surface: 256.16  Negative charged surface: 285.491  Volume: 270.25
  Hydrophobic surface: 412.748  Hydrophilic surface: 128.904
 
 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.