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NIH-ZINC04036627

 MMsINC code: MMs02527991
Type: Neutral
Formula: C11H14N4+2
SMILES:   [NH+]=1CCCC=1Nc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C11H12N4/c1-2-5-9-8(4-1)13-11(14-9)15-10-6-3-7-12-10/h1-2,4-5H,3,6-7H2,(H2,12,13,14,15)/p+2

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Potential Energy
Epot(MMFF94)=-5.46529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -2.88693  SlogP: -0.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359206  Sterimol/B1: 2.64871  Sterimol/B2: 2.75149  Sterimol/B3: 3.35501
  Sterimol/B4: 5.19833  Sterimol/L: 13.9408 
 
 Surface and Volume Properties
  Accessible surface: 421.548  Positive charged surface: 324.022  Negative charged surface: 97.526  Volume: 200.75
  Hydrophobic surface: 299.496  Hydrophilic surface: 122.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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.