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PUBCHEM-ZINC05528037

 MMsINC code: MMs03298580
Type: Neutral
Formula: C10H16N2O
SMILES:   O=C(N1C(CCCC1C)C)CC#N
InChI:   InChI=1/C10H16N2O/c1-8-4-3-5-9(2)12(8)10(13)6-7-11/h8-9H,3-6H2,1-2H3/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -1.32498  SlogP: 1.68958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131149  Sterimol/B1: 2.12543  Sterimol/B2: 2.94734  Sterimol/B3: 2.98602
  Sterimol/B4: 7.00186  Sterimol/L: 11.338 
 
 Surface and Volume Properties
  Accessible surface: 371.683  Positive charged surface: 259.122  Negative charged surface: 112.56  Volume: 186.375
  Hydrophobic surface: 240.622  Hydrophilic surface: 131.061
 
 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.