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IBS-ZINC04837132

 MMsINC code: MMs01900228
Type: Neutral
Formula: C9H13N4+
SMILES:   [NH2+]=C(N\N=C(\C)/c1ccccc1)N
InChI:   InChI=1/C9H12N4/c1-7(12-13-9(10)11)8-5-3-2-4-6-8/h2-6H,1H3,(H4,10,11,13)/p+1/b12-7+

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Potential Energy
Epot(MMFF94)=-9.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.231 g/mol  logS: -2.19999  SlogP: -0.926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037487  Sterimol/B1: 1.9967  Sterimol/B2: 2.3231  Sterimol/B3: 3.18677
  Sterimol/B4: 6.26978  Sterimol/L: 13.1193 
 
 Surface and Volume Properties
  Accessible surface: 404.617  Positive charged surface: 275.527  Negative charged surface: 129.09  Volume: 184.75
  Hydrophobic surface: 249.021  Hydrophilic surface: 155.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01900229
IBS-ZINC04837132