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CHEMBRIDGE-ZINC01691373

 MMsINC code: MMs00695004
Type: Tautomer
Formula: C8H11N4+
SMILES:   [NH2+]=C(N\N=C/c1ccccc1)N
InChI:   InChI=1/C8H10N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-6H,(H4,9,10,12)/p+1/b11-6-

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Potential Energy
Epot(MMFF94)=-12.0422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.204 g/mol  logS: -1.89383  SlogP: -1.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634955  Sterimol/B1: 2.69285  Sterimol/B2: 2.90005  Sterimol/B3: 3.00803
  Sterimol/B4: 5.05651  Sterimol/L: 11.8977 
 
 Surface and Volume Properties
  Accessible surface: 375.541  Positive charged surface: 263.417  Negative charged surface: 112.124  Volume: 166.875
  Hydrophobic surface: 201.936  Hydrophilic surface: 173.605
 
 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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Parent related molecule:


MMs00695003
CHEMBRIDGE-ZINC01691373