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CHEMBRIDGE-ZINC02885570

 MMsINC code: MMs00735664
Type: Neutral
Formula: C15H19N3O3
SMILES:   O(CCCCc1c(n[nH]c1C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H19N3O3/c1-11-15(12(2)17-16-11)5-3-4-10-21-14-8-6-13(7-9-14)18(19)20/h6-9H,3-5,10H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=65.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -3.52122  SlogP: 3.33641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731493  Sterimol/B1: 2.17793  Sterimol/B2: 3.90927  Sterimol/B3: 4.22055
  Sterimol/B4: 7.17659  Sterimol/L: 17.6135 
 
 Surface and Volume Properties
  Accessible surface: 553.002  Positive charged surface: 321.696  Negative charged surface: 231.306  Volume: 279.875
  Hydrophobic surface: 400.295  Hydrophilic surface: 152.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.