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NCID-ZINC04522682

 MMsINC code: MMs02389340
Type: Neutral
Formula: C7H10N2O
SMILES:   O=C1N(CCC1)CCC#N
InChI:   InChI=1/C7H10N2O/c8-4-2-6-9-5-1-3-7(9)10/h1-3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.17283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -0.14894  SlogP: 0.522484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122342  Sterimol/B1: 2.77007  Sterimol/B2: 2.7786  Sterimol/B3: 2.81655
  Sterimol/B4: 4.66796  Sterimol/L: 11.1398 
 
 Surface and Volume Properties
  Accessible surface: 332.477  Positive charged surface: 230.5  Negative charged surface: 101.977  Volume: 141.625
  Hydrophobic surface: 210.151  Hydrophilic surface: 122.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.