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CHEMBLOCK-ZINC00049874

 MMsINC code: MMs00488531
Type: Neutral
Formula: C11H15N6+
SMILES:   [NH2+]=C/1NN=C(N)\C\1=N\Nc1ccc(cc1C)C
InChI:   InChI=1/C11H14N6/c1-6-3-4-8(7(2)5-6)14-15-9-10(12)16-17-11(9)13/h3-5,14H,1-2H3,(H4,12,13,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=85.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.283 g/mol  logS: -3.15523  SlogP: -0.89566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154984  Sterimol/B1: 2.72806  Sterimol/B2: 3.32977  Sterimol/B3: 4.04853
  Sterimol/B4: 6.04927  Sterimol/L: 12.8151 
 
 Surface and Volume Properties
  Accessible surface: 456.524  Positive charged surface: 305.749  Negative charged surface: 150.775  Volume: 227.125
  Hydrophobic surface: 240.23  Hydrophilic surface: 216.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00488532
CHEMBLOCK-ZINC00049874