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ASINEX-ZINC00360031

 MMsINC code: MMs00124064
Type: Neutral
Formula: C16H10FN5O2
SMILES:   Fc1ccccc1-c1oc2c(n1)cc(NC(=O)c1nc[nH]n1)cc2
InChI:   InChI=1/C16H10FN5O2/c17-11-4-2-1-3-10(11)16-21-12-7-9(5-6-13(12)24-16)20-15(23)14-18-8-19-22-14/h1-8H,(H,20,23)(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.287 g/mol  logS: -5.39584  SlogP: 3.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00567615  Sterimol/B1: 2.48418  Sterimol/B2: 2.50141  Sterimol/B3: 2.61592
  Sterimol/B4: 6.3412  Sterimol/L: 19.4985 
 
 Surface and Volume Properties
  Accessible surface: 544.493  Positive charged surface: 317.607  Negative charged surface: 226.886  Volume: 275.625
  Hydrophobic surface: 376.199  Hydrophilic surface: 168.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.