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ENAMINE-ZINC04750677

 MMsINC code: MMs01551637
Type: Neutral
Formula: C7H11N6+
SMILES:   [n+]12nc(n(N)c1nc(cc2C)C)N
InChI:   InChI=1/C7H11N6/c1-4-3-5(2)13-7(10-4)12(9)6(8)11-13/h3H,9H2,1-2H3,(H2,8,11)/q+1

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Potential Energy
Epot(MMFF94)=50.5793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.207 g/mol  logS: -1.87385  SlogP: -1.07036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028092  Sterimol/B1: 2.39976  Sterimol/B2: 2.44415  Sterimol/B3: 2.50963
  Sterimol/B4: 6.60673  Sterimol/L: 11.1105 
 
 Surface and Volume Properties
  Accessible surface: 375.765  Positive charged surface: 266.933  Negative charged surface: 108.832  Volume: 168.875
  Hydrophobic surface: 196.618  Hydrophilic surface: 179.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.