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CHEMBLOCK-ZINC00066842

 MMsINC code: MMs00493254
Type: Neutral
Formula: C10H13N6+
SMILES:   [NH2+]=C/1NN=C(N)\C\1=N\Nc1ccc(cc1)C
InChI:   InChI=1/C10H12N6/c1-6-2-4-7(5-3-6)13-14-8-9(11)15-16-10(8)12/h2-5,13H,1H3,(H4,11,12,14,15,16)/p+1

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Potential Energy
Epot(MMFF94)=81.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.256 g/mol  logS: -2.99476  SlogP: -1.20408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125349  Sterimol/B1: 2.59543  Sterimol/B2: 3.24478  Sterimol/B3: 4.35472
  Sterimol/B4: 4.70947  Sterimol/L: 12.8491 
 
 Surface and Volume Properties
  Accessible surface: 431.865  Positive charged surface: 289.605  Negative charged surface: 142.26  Volume: 209.25
  Hydrophobic surface: 207.052  Hydrophilic surface: 224.813
 
 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


MMs00493255
CHEMBLOCK-ZINC00066842