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ASINEX-ZINC04953939

 MMsINC code: MMs00412453
Type: Neutral
Formula: C18H15FN4O2
SMILES:   Fc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C(\C)/c1ccccc1O
InChI:   InChI=1/C18H15FN4O2/c1-11(14-4-2-3-5-17(14)24)20-23-18(25)16-10-15(21-22-16)12-6-8-13(19)9-7-12/h2-10,24H,1H3,(H,21,22)(H,23,25)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.342 g/mol  logS: -4.76148  SlogP: 3.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00213203  Sterimol/B1: 1.969  Sterimol/B2: 2.09897  Sterimol/B3: 2.50346
  Sterimol/B4: 6.49877  Sterimol/L: 20.3857 
 
 Surface and Volume Properties
  Accessible surface: 581.697  Positive charged surface: 305.8  Negative charged surface: 275.897  Volume: 306.25
  Hydrophobic surface: 435.628  Hydrophilic surface: 146.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.