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PUBCHEM-ZINC00355839

 MMsINC code: MMs02661782
Type: Neutral
Formula: C11H10FN3O
SMILES:   Fc1cc(NC(=O)c2cn(nc2)C)ccc1
InChI:   InChI=1/C11H10FN3O/c1-15-7-8(6-13-15)11(16)14-10-4-2-3-9(12)5-10/h2-7H,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.219 g/mol  logS: -1.9799  SlogP: 2.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173294  Sterimol/B1: 2.32026  Sterimol/B2: 2.70714  Sterimol/B3: 3.76024
  Sterimol/B4: 4.11408  Sterimol/L: 14.622 
 
 Surface and Volume Properties
  Accessible surface: 427.481  Positive charged surface: 260.67  Negative charged surface: 166.811  Volume: 199.875
  Hydrophobic surface: 346.395  Hydrophilic surface: 81.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.