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PUBCHEM-ZINC03771972

 MMsINC code: MMs03075559
Type: Neutral
Formula: C10H16N2O
SMILES:   O=C(N1CCCCC1CC)CC#N
InChI:   InChI=1/C10H16N2O/c1-2-9-5-3-4-8-12(9)10(13)6-7-11/h9H,2-6,8H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -1.19954  SlogP: 1.69118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131223  Sterimol/B1: 2.48981  Sterimol/B2: 2.9891  Sterimol/B3: 3.09275
  Sterimol/B4: 7.03279  Sterimol/L: 10.9268 
 
 Surface and Volume Properties
  Accessible surface: 391.189  Positive charged surface: 283.88  Negative charged surface: 107.309  Volume: 190.375
  Hydrophobic surface: 268.777  Hydrophilic surface: 122.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.