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NANOSIN-ZINC00244156

 MMsINC code: MMs02191297
Type: Neutral
Formula: C16H12N2O2
SMILES:   o1cccc1\C=N\c1ccc(\N=C\c2occc2)cc1
InChI:   InChI=1/C16H12N2O2/c1-3-15(19-9-1)11-17-13-5-7-14(8-6-13)18-12-16-4-2-10-20-16/h1-12H/b17-11+,18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -4.7375  SlogP: 4.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198964  Sterimol/B1: 2.54617  Sterimol/B2: 2.78493  Sterimol/B3: 3.15918
  Sterimol/B4: 4.88984  Sterimol/L: 18.998 
 
 Surface and Volume Properties
  Accessible surface: 528.98  Positive charged surface: 276.13  Negative charged surface: 252.85  Volume: 258.5
  Hydrophobic surface: 464.525  Hydrophilic surface: 64.455
 
 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.