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CHEMSTAR-ZINC00570280

 MMsINC code: MMs01075878
Type: Neutral
Formula: C7H13N6+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)NN
InChI:   InChI=1/C7H12N6/c1-4-3-5(2)11-7(10-4)12-6(8)13-9/h3H,9H2,1-2H3,(H3,8,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=-41.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -1.82186  SlogP: -1.91626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179309  Sterimol/B1: 2.02453  Sterimol/B2: 2.36966  Sterimol/B3: 2.44913
  Sterimol/B4: 7.21284  Sterimol/L: 12.4042 
 
 Surface and Volume Properties
  Accessible surface: 402.028  Positive charged surface: 297.158  Negative charged surface: 104.87  Volume: 176.125
  Hydrophobic surface: 205.974  Hydrophilic surface: 196.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01075879
CHEMSTAR-ZINC00570280