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PUBCHEM-ZINC05927259

 MMsINC code: MMs03447380
Type: Neutral
Formula: C17H17N3O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccccc1N1CCCC1
InChI:   InChI=1/C17H17N3O3/c21-17-8-7-14(20(22)23)11-13(17)12-18-15-5-1-2-6-16(15)19-9-3-4-10-19/h1-2,5-8,11-12,21H,3-4,9-10H2/b18-12+

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Potential Energy
Epot(MMFF94)=152.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.341 g/mol  logS: -4.21769  SlogP: 3.6512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092988  Sterimol/B1: 2.55007  Sterimol/B2: 3.15499  Sterimol/B3: 4.25343
  Sterimol/B4: 8.27216  Sterimol/L: 15.3418 
 
 Surface and Volume Properties
  Accessible surface: 550.826  Positive charged surface: 334.116  Negative charged surface: 216.711  Volume: 293.125
  Hydrophobic surface: 411.031  Hydrophilic surface: 139.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.