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NCID-ZINC01615151

 MMsINC code: MMs02264898
Type: Neutral
Formula: C8H8N2O
SMILES:   O=C(CCC#N)c1[nH]ccc1
InChI:   InChI=1/C8H8N2O/c9-5-1-4-8(11)7-3-2-6-10-7/h2-3,6,10H,1,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.165 g/mol  logS: -0.42714  SlogP: 1.50118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244594  Sterimol/B1: 2.37421  Sterimol/B2: 2.37631  Sterimol/B3: 3.42574
  Sterimol/B4: 3.64837  Sterimol/L: 12.4529 
 
 Surface and Volume Properties
  Accessible surface: 342.907  Positive charged surface: 192.131  Negative charged surface: 150.776  Volume: 149.625
  Hydrophobic surface: 180.029  Hydrophilic surface: 162.878
 
 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.