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ASINEX-ZINC04969261

 MMsINC code: MMs00418258
Type: Neutral
Formula: C10H16N2O3
SMILES:   o1cccc1CNC(=O)CNCCOC
InChI:   InChI=1/C10H16N2O3/c1-14-6-4-11-8-10(13)12-7-9-3-2-5-15-9/h2-3,5,11H,4,6-8H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.249 g/mol  logS: -1.19216  SlogP: 0.3982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363991  Sterimol/B1: 2.4169  Sterimol/B2: 2.91082  Sterimol/B3: 3.45467
  Sterimol/B4: 4.81907  Sterimol/L: 16.502 
 
 Surface and Volume Properties
  Accessible surface: 477.173  Positive charged surface: 351.418  Negative charged surface: 125.755  Volume: 213
  Hydrophobic surface: 384.569  Hydrophilic surface: 92.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.