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ASINEX-ZINC00347116

 MMsINC code: MMs00121951
Type: Neutral
Formula: C14H19N3O3
SMILES:   O(\N=C/1\CC(N(CC\1C)C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H19N3O3/c1-10-9-16(3)11(2)8-14(10)15-20-13-6-4-12(5-7-13)17(18)19/h4-7,10-11H,8-9H2,1-3H3/b15-14+/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=75.0164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -3.01155  SlogP: 2.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817527  Sterimol/B1: 2.36988  Sterimol/B2: 3.61891  Sterimol/B3: 3.94018
  Sterimol/B4: 7.44824  Sterimol/L: 16.175 
 
 Surface and Volume Properties
  Accessible surface: 523.822  Positive charged surface: 338.127  Negative charged surface: 185.694  Volume: 267.5
  Hydrophobic surface: 398.016  Hydrophilic surface: 125.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00121952
ASINEX-ZINC00347116