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ENAMINE-ZINC03338693

 MMsINC code: MMs01381567
Type: Neutral
Formula: C8H8N2O
SMILES:   O(CC#N)c1ccc(N)cc1
InChI:   InChI=1/C8H8N2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,6,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.165 g/mol  logS: -1.53351  SlogP: 1.17118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011916  Sterimol/B1: 2.37294  Sterimol/B2: 2.37716  Sterimol/B3: 2.80177
  Sterimol/B4: 4.86425  Sterimol/L: 12.6648 
 
 Surface and Volume Properties
  Accessible surface: 345.369  Positive charged surface: 210.511  Negative charged surface: 134.857  Volume: 148.625
  Hydrophobic surface: 180.659  Hydrophilic surface: 164.71
 
 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.