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NCID-ZINC01645159

 MMsINC code: MMs02286133
Type: Neutral
Formula: C8H10N2O
SMILES:   O=C1CC2N(C(C1)CC2)C#N
InChI:   InChI=1/C8H10N2O/c9-5-10-6-1-2-7(10)4-8(11)3-6/h6-7H,1-4H2/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.181 g/mol  logS: -0.71817  SlogP: 0.663384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.826434  Sterimol/B1: 2.54527  Sterimol/B2: 2.70665  Sterimol/B3: 4.56767
  Sterimol/B4: 4.88782  Sterimol/L: 9.89365 
 
 Surface and Volume Properties
  Accessible surface: 323.289  Positive charged surface: 201.892  Negative charged surface: 121.397  Volume: 147.625
  Hydrophobic surface: 204.541  Hydrophilic surface: 118.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.