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CHEMBLOCK-ZINC04343615

 MMsINC code: MMs00548188
Type: Neutral
Formula: C9H6N6
SMILES:   n12nc(C)c(c1N=CC(C#N)=C2N)C#N
InChI:   InChI=1/C9H6N6/c1-5-7(3-11)9-13-4-6(2-10)8(12)15(9)14-5/h4H,12H2,1H3

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Potential Energy
Epot(MMFF94)=65.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.189 g/mol  logS: -1.70184  SlogP: 0.429988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104212  Sterimol/B1: 2.09802  Sterimol/B2: 2.51198  Sterimol/B3: 2.97513
  Sterimol/B4: 5.84577  Sterimol/L: 12.4737 
 
 Surface and Volume Properties
  Accessible surface: 387.554  Positive charged surface: 219.87  Negative charged surface: 167.684  Volume: 178
  Hydrophobic surface: 141.965  Hydrophilic surface: 245.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.