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PUBCHEM-ZINC00413672

 MMsINC code: MMs02678810
Type: Neutral
Formula: C20H16FN3O
SMILES:   Fc1ccc(cc1)CNc1n2c(nc1-c1ccccc1O)C=CC=C2
InChI:   InChI=1/C20H16FN3O/c21-15-10-8-14(9-11-15)13-22-20-19(16-5-1-2-6-17(16)25)23-18-7-3-4-12-24(18)20/h1-12,22,25H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.366 g/mol  logS: -4.81955  SlogP: 4.7708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676584  Sterimol/B1: 3.01807  Sterimol/B2: 3.56207  Sterimol/B3: 3.75105
  Sterimol/B4: 10.7296  Sterimol/L: 14.3585 
 
 Surface and Volume Properties
  Accessible surface: 580.193  Positive charged surface: 305.477  Negative charged surface: 274.716  Volume: 312.5
  Hydrophobic surface: 523.774  Hydrophilic surface: 56.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.