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IBS-ZINC00165938

 MMsINC code: MMs01731029
Type: Neutral
Formula: C8H6N4O
SMILES:   O=C1n2ncc(c2NC(=C1)C)C#N
InChI:   InChI=1/C8H6N4O/c1-5-2-7(13)12-8(11-5)6(3-9)4-10-12/h2,4,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.163 g/mol  logS: -1.28846  SlogP: 0.724284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156147  Sterimol/B1: 2.37484  Sterimol/B2: 2.37527  Sterimol/B3: 3.94829
  Sterimol/B4: 5.80842  Sterimol/L: 10.6734 
 
 Surface and Volume Properties
  Accessible surface: 346.653  Positive charged surface: 182.324  Negative charged surface: 164.33  Volume: 154.125
  Hydrophobic surface: 184.125  Hydrophilic surface: 162.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.