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NCID-ZINC01647592

MMsINC code: MMs02288042

Type: Neutral
Formula: C16H13NO2
SMILES:   O1c2c(OC1)cc1c(c2)C(=NCC1)c1ccccc1
InChI:   InChI=1/C16H13NO2/c1-2-4-11(5-3-1)16-13-9-15-14(18-10-19-15)8-12(13)6-7-17-16/h1-5,8-9H,6-7,10H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -3.69143  SlogP: 2.80877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668689  Sterimol/B1: 2.9394  Sterimol/B2: 3.25079  Sterimol/B3: 3.35386
  Sterimol/B4: 7.19166  Sterimol/L: 12.7167 
 
 Surface and Volume Properties
  Accessible surface: 456.249  Positive charged surface: 302.124  Negative charged surface: 154.125  Volume: 241.25
  Hydrophobic surface: 388.164  Hydrophilic surface: 68.085
 
 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.