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IBS-ZINC04860298

 MMsINC code: MMs01902226
Type: Ionized
Formula: C11H16N5O3+
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2NCCC[NH+](C)C
InChI:   InChI=1/C11H15N5O3/c1-15(2)7-3-6-12-8-4-5-9(16(17)18)11-10(8)13-19-14-11/h4-5,12H,3,6-7H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=57.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.281 g/mol  logS: -2.50149  SlogP: 0.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303256  Sterimol/B1: 2.34902  Sterimol/B2: 3.81524  Sterimol/B3: 4.00087
  Sterimol/B4: 4.91908  Sterimol/L: 16.5799 
 
 Surface and Volume Properties
  Accessible surface: 499.003  Positive charged surface: 338.878  Negative charged surface: 160.125  Volume: 243.5
  Hydrophobic surface: 249.523  Hydrophilic surface: 249.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01902225
IBS-ZINC04860298