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CHEMBLOCK-ZINC01304619

 MMsINC code: MMs00518161
Type: Tautomer
Formula: C8H6N4
SMILES:   [nH]1c2cccnc2nc1CC#N
InChI:   InChI=1/C8H6N4/c9-4-3-7-11-6-2-1-5-10-8(6)12-7/h1-2,5H,3H2,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.164 g/mol  logS: -2.02772  SlogP: 1.02395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394514  Sterimol/B1: 2.97072  Sterimol/B2: 3.18329  Sterimol/B3: 3.40375
  Sterimol/B4: 3.70804  Sterimol/L: 11.5431 
 
 Surface and Volume Properties
  Accessible surface: 346.168  Positive charged surface: 217.998  Negative charged surface: 128.169  Volume: 147.75
  Hydrophobic surface: 188.681  Hydrophilic surface: 157.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00518160
CHEMBLOCK-ZINC01304619