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PUBCHEM-ZINC05529517

 MMsINC code: MMs03299285
Type: Neutral
Formula: C10H16N2O
SMILES:   O=C(N1CC(CC(C1)C)C)CC#N
InChI:   InChI=1/C10H16N2O/c1-8-5-9(2)7-12(6-8)10(13)3-4-11/h8-9H,3,5-7H2,1-2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -1.0741  SlogP: 1.40458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179521  Sterimol/B1: 1.99271  Sterimol/B2: 2.20171  Sterimol/B3: 4.71143
  Sterimol/B4: 5.69563  Sterimol/L: 12.2653 
 
 Surface and Volume Properties
  Accessible surface: 386.355  Positive charged surface: 270.333  Negative charged surface: 116.022  Volume: 191.125
  Hydrophobic surface: 235.601  Hydrophilic surface: 150.754
 
 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.