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PUBCHEM-ZINC00333358

 MMsINC code: MMs02657121
Type: Neutral
Formula: C6H6N4
SMILES:   n1c(cc(nc1N)C)C#N
InChI:   InChI=1/C6H6N4/c1-4-2-5(3-7)10-6(8)9-4/h2H,1H3,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=-10.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.142 g/mol  logS: -1.4276  SlogP: 0.238904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266643  Sterimol/B1: 2.09803  Sterimol/B2: 2.51213  Sterimol/B3: 3.2959
  Sterimol/B4: 6.57311  Sterimol/L: 9.00753 
 
 Surface and Volume Properties
  Accessible surface: 321.129  Positive charged surface: 198.868  Negative charged surface: 122.261  Volume: 128.875
  Hydrophobic surface: 122.014  Hydrophilic surface: 199.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.