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NCID-ZINC01609138

 MMsINC code: MMs02260425
Type: Neutral
Formula: C6H4N4
SMILES:   n12ncc(c1NC=C2)C#N
InChI:   InChI=1/C6H4N4/c7-3-5-4-9-10-2-1-8-6(5)10/h1-2,4,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.126 g/mol  logS: -0.36174  SlogP: 0.608484  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09378e-07  Sterimol/B1: 2.09715  Sterimol/B2: 2.09849  Sterimol/B3: 3.31545
  Sterimol/B4: 4.3929  Sterimol/L: 9.80106 
 
 Surface and Volume Properties
  Accessible surface: 300.738  Positive charged surface: 155.243  Negative charged surface: 145.496  Volume: 120.25
  Hydrophobic surface: 167.073  Hydrophilic surface: 133.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.