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CHEMBRIDGE-ZINC04486530

 MMsINC code: MMs00770292
Type: Ionized
Formula: C13H19N4O3+
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1)N1CC[NH+](CC1)CC
InChI:   InChI=1/C13H18N4O3/c1-2-15-6-8-16(9-7-15)13(18)14-11-4-3-5-12(10-11)17(19)20/h3-5,10H,2,6-9H2,1H3,(H,14,18)/p+1

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Potential Energy
Epot(MMFF94)=56.7671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.32 g/mol  logS: -2.46198  SlogP: 0.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485178  Sterimol/B1: 2.7458  Sterimol/B2: 3.42125  Sterimol/B3: 4.21957
  Sterimol/B4: 5.35187  Sterimol/L: 16.8638 
 
 Surface and Volume Properties
  Accessible surface: 520.574  Positive charged surface: 335.563  Negative charged surface: 185.011  Volume: 266.25
  Hydrophobic surface: 353.051  Hydrophilic surface: 167.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00770291
CHEMBRIDGE-ZINC04486530