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ASINEX-ZINC04003291

 MMsINC code: MMs00295484
Type: Neutral
Formula: C13H19N3O3
SMILES:   OC(CNc1cc(N2CCCC2)ccc1[N+](=O)[O-])C
InChI:   InChI=1/C13H19N3O3/c1-10(17)9-14-12-8-11(15-6-2-3-7-15)4-5-13(12)16(18)19/h4-5,8,10,14,17H,2-3,6-7,9H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=139.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -2.57603  SlogP: 1.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523946  Sterimol/B1: 2.33826  Sterimol/B2: 2.50021  Sterimol/B3: 3.5616
  Sterimol/B4: 8.69868  Sterimol/L: 13.6311 
 
 Surface and Volume Properties
  Accessible surface: 498.048  Positive charged surface: 325.389  Negative charged surface: 172.659  Volume: 254.25
  Hydrophobic surface: 333.584  Hydrophilic surface: 164.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.