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CHEMBRIDGE-ZINC04740946

 MMsINC code: MMs00782003
Type: Neutral
Formula: C13H19N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1NC(C)C
InChI:   InChI=1/C13H19N3O2/c1-10(2)14-12-9-11(15-7-3-4-8-15)5-6-13(12)16(17)18/h5-6,9-10,14H,3-4,7-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=131.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.314 g/mol  logS: -3.10578  SlogP: 3.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869054  Sterimol/B1: 2.04895  Sterimol/B2: 2.56817  Sterimol/B3: 4.73944
  Sterimol/B4: 7.55048  Sterimol/L: 12.9147 
 
 Surface and Volume Properties
  Accessible surface: 475.479  Positive charged surface: 301.865  Negative charged surface: 173.614  Volume: 244.875
  Hydrophobic surface: 336.083  Hydrophilic surface: 139.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.