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IBS-ZINC00161231

 MMsINC code: MMs01730997
Type: Neutral
Formula: C10H14N2O2
SMILES:   O=C1N2C(CCC2)C(=O)N2C1CCC2
InChI:   InChI=1/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -0.9773  SlogP: -0.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101261  Sterimol/B1: 2.58167  Sterimol/B2: 3.42839  Sterimol/B3: 4.29604
  Sterimol/B4: 4.44314  Sterimol/L: 11.0569 
 
 Surface and Volume Properties
  Accessible surface: 379.643  Positive charged surface: 291.466  Negative charged surface: 88.177  Volume: 186.75
  Hydrophobic surface: 308.227  Hydrophilic surface: 71.416
 
 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.