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ASINEX-ZINC04596839

 MMsINC code: MMs00354863
Type: Neutral
Formula: C13H19N3O4
SMILES:   O1CCN(CC1)c1cc(NCC(O)C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C13H19N3O4/c1-10(17)9-14-12-8-11(2-3-13(12)16(18)19)15-4-6-20-7-5-15/h2-3,8,10,14,17H,4-7,9H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=153.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -2.31513  SlogP: 1.2241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543038  Sterimol/B1: 2.3793  Sterimol/B2: 2.49975  Sterimol/B3: 3.70044
  Sterimol/B4: 8.53688  Sterimol/L: 14.3778 
 
 Surface and Volume Properties
  Accessible surface: 506.322  Positive charged surface: 342.591  Negative charged surface: 163.731  Volume: 259.625
  Hydrophobic surface: 335.543  Hydrophilic surface: 170.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.