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CHEMBRIDGE-ZINC00442879

 MMsINC code: MMs00616598
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(nc1CCc1ccccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13N3O3/c20-19(21)14-9-7-13(8-10-14)16-17-15(22-18-16)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2

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Potential Energy
Epot(MMFF94)=85.0648 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: 0.0121872  Sterimol/B1: 2.69599  Sterimol/B2: 2.83759  Sterimol/B3: 3.50917
  Sterimol/B4: 4.77454  Sterimol/L: 18.9565 
 
 Surface and Volume Properties
  Accessible surface: 540.722  Positive charged surface: 257.374  Negative charged surface: 283.348  Volume: 271.75
  Hydrophobic surface: 411.904  Hydrophilic surface: 128.818
 
 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.