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CHEMBLOCK-ZINC04623199

 MMsINC code: MMs00563564
Type: Neutral
Formula: C9H13N4+
SMILES:   [nH+]1c2cc(N)c(N)cc2n(C)c1C
InChI:   InChI=1/C9H12N4/c1-5-12-8-3-6(10)7(11)4-9(8)13(5)2/h3-4H,10-11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=40.0892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.231 g/mol  logS: -1.10825  SlogP: 0.82442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165575  Sterimol/B1: 2.43211  Sterimol/B2: 2.46886  Sterimol/B3: 3.26633
  Sterimol/B4: 4.91882  Sterimol/L: 11.405 
 
 Surface and Volume Properties
  Accessible surface: 374.66  Positive charged surface: 295.774  Negative charged surface: 78.8856  Volume: 179.625
  Hydrophobic surface: 197.393  Hydrophilic surface: 177.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs00563565
CHEMBLOCK-ZINC04623199