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PUBCHEM-ZINC06888192

 MMsINC code: MMs03891303
Type: Neutral
Formula: C14H15N4O2+
SMILES:   o1nccc1C(=O)Nc1[n+](c2c([nH]1)cccc2)CCC
InChI:   InChI=1/C14H14N4O2/c1-2-9-18-11-6-4-3-5-10(11)16-14(18)17-13(19)12-7-8-15-20-12/h3-8H,2,9H2,1H3,(H,16,17,19)/p+1

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Potential Energy
Epot(MMFF94)=-3.3104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.3 g/mol  logS: -3.57418  SlogP: 2.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292862  Sterimol/B1: 2.05028  Sterimol/B2: 2.41676  Sterimol/B3: 3.09022
  Sterimol/B4: 9.25049  Sterimol/L: 15.4574 
 
 Surface and Volume Properties
  Accessible surface: 500.729  Positive charged surface: 319.327  Negative charged surface: 181.402  Volume: 253.875
  Hydrophobic surface: 369.796  Hydrophilic surface: 130.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.