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PUBCHEM-ZINC05335278

 MMsINC code: MMs03243198
Type: Ionized
Formula: C9H15N4O2+
SMILES:   O=[N+]([O-])c1ccc(NCCC[NH3+])cc1N
InChI:   InChI=1/C9H14N4O2/c10-4-1-5-12-7-2-3-9(13(14)15)8(11)6-7/h2-3,6,12H,1,4-5,10-11H2/p+1

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Potential Energy
Epot(MMFF94)=53.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.245 g/mol  logS: -1.56119  SlogP: 0.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151338  Sterimol/B1: 2.37862  Sterimol/B2: 2.37925  Sterimol/B3: 2.89479
  Sterimol/B4: 5.32105  Sterimol/L: 15.1865 
 
 Surface and Volume Properties
  Accessible surface: 433.444  Positive charged surface: 302.565  Negative charged surface: 130.879  Volume: 200.375
  Hydrophobic surface: 208.183  Hydrophilic surface: 225.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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:


MMs03243197
PUBCHEM-ZINC05335278