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NCID-ZINC03954013

 MMsINC code: MMs02382147
Type: Neutral
Formula: C8H11N6+
SMILES:   [nH+]1c2ncnc(NN=C(C)C)c2[nH]c1
InChI:   InChI=1/C8H10N6/c1-5(2)13-14-8-6-7(10-3-9-6)11-4-12-8/h3-4H,1-2H3,(H2,9,10,11,12,14)/p+1

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Potential Energy
Epot(MMFF94)=32.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.218 g/mol  logS: -1.92646  SlogP: 0.5797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013352  Sterimol/B1: 2.37973  Sterimol/B2: 2.37973  Sterimol/B3: 2.51955
  Sterimol/B4: 6.56012  Sterimol/L: 12.5447 
 
 Surface and Volume Properties
  Accessible surface: 405.323  Positive charged surface: 315.432  Negative charged surface: 89.8911  Volume: 181.75
  Hydrophobic surface: 199.8  Hydrophilic surface: 205.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02382148
NCID-ZINC03954013