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PUBCHEM-ZINC00186908

 MMsINC code: MMs02637627
Type: Neutral
Formula: C7H8N4
SMILES:   [nH]1c2cc(N)c(N)cc2nc1
InChI:   InChI=1/C7H8N4/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,8-9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.169 g/mol  logS: -1.24634  SlogP: 0.7273  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.89152e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09815  Sterimol/B3: 2.56096
  Sterimol/B4: 5.34252  Sterimol/L: 10.4483 
 
 Surface and Volume Properties
  Accessible surface: 320.797  Positive charged surface: 232.524  Negative charged surface: 88.2725  Volume: 138.625
  Hydrophobic surface: 158.641  Hydrophilic surface: 162.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.