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NCID-ZINC01723582

 MMsINC code: MMs02347816
Type: Neutral
Formula: C8H12N5+
SMILES:   [NH2+]=C(N\N=C\c1ccc(N)cc1)N
InChI:   InChI=1/C8H11N5/c9-7-3-1-6(2-4-7)5-12-13-8(10)11/h1-5H,9H2,(H4,10,11,13)/p+1/b12-5+

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Potential Energy
Epot(MMFF94)=-15.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.219 g/mol  logS: -1.61471  SlogP: -1.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.87815e-07  Sterimol/B1: 2.09802  Sterimol/B2: 2.09937  Sterimol/B3: 3.58889
  Sterimol/B4: 4.20321  Sterimol/L: 14.134 
 
 Surface and Volume Properties
  Accessible surface: 403.468  Positive charged surface: 296.193  Negative charged surface: 107.274  Volume: 176.75
  Hydrophobic surface: 159.78  Hydrophilic surface: 243.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02347817
NCID-ZINC01723582