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PUBCHEM-ZINC01433342

 MMsINC code: MMs02805217
Type: Neutral
Formula: C10H14N2O2
SMILES:   O(C(=O)N(CC)CC)c1cccnc1
InChI:   InChI=1/C10H14N2O2/c1-3-12(4-2)10(13)14-9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -0.86255  SlogP: 1.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833208  Sterimol/B1: 2.25281  Sterimol/B2: 3.05844  Sterimol/B3: 3.36211
  Sterimol/B4: 6.51003  Sterimol/L: 12.2003 
 
 Surface and Volume Properties
  Accessible surface: 413.909  Positive charged surface: 302.109  Negative charged surface: 111.8  Volume: 198.5
  Hydrophobic surface: 330.308  Hydrophilic surface: 83.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.