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CHEMBLOCK-ZINC04344254

 MMsINC code: MMs00548560
Type: Neutral
Formula: C8H6N4
SMILES:   [nH]1c2c3nc[nH]c3ccc2nc1
InChI:   InChI=1/C8H6N4/c1-2-6-8(12-4-10-6)7-5(1)9-3-11-7/h1-4H,(H,9,11)(H,10,12)

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Potential Energy
Epot(MMFF94)=35.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.164 g/mol  logS: -2.22428  SlogP: 1.4392  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.15971e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09926  Sterimol/B3: 2.68265
  Sterimol/B4: 5.32631  Sterimol/L: 10.4588 
 
 Surface and Volume Properties
  Accessible surface: 327.359  Positive charged surface: 233.912  Negative charged surface: 93.4468  Volume: 143.25
  Hydrophobic surface: 220.456  Hydrophilic surface: 106.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.