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PUBCHEM-ZINC05665077

 MMsINC code: MMs03339836
Type: Neutral
Formula: C7H12N2O
SMILES:   O=C(NCC#N)C(CC)C
InChI:   InChI=1/C7H12N2O/c1-3-6(2)7(10)9-5-4-8/h6H,3,5H2,1-2H3,(H,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.53803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.186 g/mol  logS: -1.0666  SlogP: 0.672284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07916  Sterimol/B1: 2.57011  Sterimol/B2: 3.20078  Sterimol/B3: 3.34539
  Sterimol/B4: 3.76681  Sterimol/L: 12.449 
 
 Surface and Volume Properties
  Accessible surface: 352.574  Positive charged surface: 232.419  Negative charged surface: 120.154  Volume: 150.75
  Hydrophobic surface: 178.072  Hydrophilic surface: 174.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.