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PUBCHEM-ZINC05668676

 MMsINC code: MMs03341010
Type: Neutral
Formula: C15H14N2O2
SMILES:   O=C1N=C2N(C13CCCCC3)C(=O)c1c2cccc1
InChI:   InChI=1/C15H14N2O2/c18-13-11-7-3-2-6-10(11)12-16-14(19)15(17(12)13)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -4.03679  SlogP: 2.1321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919437  Sterimol/B1: 3.42423  Sterimol/B2: 3.62174  Sterimol/B3: 3.62762
  Sterimol/B4: 4.9304  Sterimol/L: 13.8694 
 
 Surface and Volume Properties
  Accessible surface: 445.203  Positive charged surface: 264.371  Negative charged surface: 180.832  Volume: 236.375
  Hydrophobic surface: 352.607  Hydrophilic surface: 92.596
 
 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.