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MAYBRIDGE-ZINC00090914

 MMsINC code: MMs02130265
Type: Neutral
Formula: C9H14N2O2
SMILES:   O1C(CN(CC1C)C(=O)CC#N)C
InChI:   InChI=1/C9H14N2O2/c1-7-5-11(6-8(2)13-7)9(12)3-4-10/h7-8H,3,5-6H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -0.86231  SlogP: 0.535884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171756  Sterimol/B1: 2.80767  Sterimol/B2: 2.81893  Sterimol/B3: 3.8564
  Sterimol/B4: 5.07478  Sterimol/L: 12.2705 
 
 Surface and Volume Properties
  Accessible surface: 384.421  Positive charged surface: 266.321  Negative charged surface: 118.1  Volume: 181.625
  Hydrophobic surface: 221.098  Hydrophilic surface: 163.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.