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NCID-ZINC01726931

 MMsINC code: MMs02350590
Type: Neutral
Formula: C15H14N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)CCC)C
InChI:   InChI=1/C15H14N2O2/c1-3-8-17-9(2)16-12-13(17)15(19)11-7-5-4-6-10(11)14(12)18/h4-7H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -3.21034  SlogP: 2.64332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355628  Sterimol/B1: 2.2556  Sterimol/B2: 2.42138  Sterimol/B3: 3.10666
  Sterimol/B4: 7.04032  Sterimol/L: 13.7971 
 
 Surface and Volume Properties
  Accessible surface: 467.995  Positive charged surface: 279.896  Negative charged surface: 188.099  Volume: 245.25
  Hydrophobic surface: 357.474  Hydrophilic surface: 110.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.