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PUBCHEM-ZINC05933581

 MMsINC code: MMs03451483
Type: Neutral
Formula: C6H4N4O
SMILES:   O=NNc1ncc(cc1)C#N
InChI:   InChI=1/C6H4N4O/c7-3-5-1-2-6(8-4-5)9-10-11/h1-2,4H,(H,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.125 g/mol  logS: -0.94316  SlogP: 1.04658  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85919e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 2.53453
  Sterimol/B4: 4.87135  Sterimol/L: 12.2795 
 
 Surface and Volume Properties
  Accessible surface: 316.503  Positive charged surface: 145.261  Negative charged surface: 171.242  Volume: 128.5
  Hydrophobic surface: 192.412  Hydrophilic surface: 124.091
 
 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.