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ASINEX-ZINC00368643

 MMsINC code: MMs00125215
Type: Neutral
Formula: C12H14N5+
SMILES:   [n+]12nc3n(c1nc(cc2C)C)C(=CC(=N3)C)C
InChI:   InChI=1/C12H14N5/c1-7-5-9(3)16-11(13-7)15-17-10(4)6-8(2)14-12(16)17/h5-6H,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=30.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.279 g/mol  logS: -3.25762  SlogP: 1.60044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210607  Sterimol/B1: 2.51213  Sterimol/B2: 2.51408  Sterimol/B3: 3.97779
  Sterimol/B4: 5.63067  Sterimol/L: 13.0356 
 
 Surface and Volume Properties
  Accessible surface: 447.667  Positive charged surface: 301.972  Negative charged surface: 145.695  Volume: 224.625
  Hydrophobic surface: 367.925  Hydrophilic surface: 79.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.