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KEYORGANICS-ZINC01393725

 MMsINC code: MMs02101616
Type: Neutral
Formula: C14H16N2O2
SMILES:   Oc1ccccc1C(=O)c1cn(nc1)C(C)(C)C
InChI:   InChI=1/C14H16N2O2/c1-14(2,3)16-9-10(8-15-16)13(18)11-6-4-5-7-12(11)17/h4-9,17H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.40742  SlogP: 2.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991001  Sterimol/B1: 2.54533  Sterimol/B2: 3.60078  Sterimol/B3: 4.13901
  Sterimol/B4: 5.20537  Sterimol/L: 14.2008 
 
 Surface and Volume Properties
  Accessible surface: 474.114  Positive charged surface: 292.719  Negative charged surface: 181.395  Volume: 243.375
  Hydrophobic surface: 329.088  Hydrophilic surface: 145.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.