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IBS-ZINC01468988

 MMsINC code: MMs01769947
Type: Neutral
Formula: C18H13FN4O3
SMILES:   Fc1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H13FN4O3/c19-13-4-1-11(2-5-13)9-20-23-18(24)15-8-14(21-22-15)12-3-6-16-17(7-12)26-10-25-16/h1-9H,10H2,(H,21,22)(H,23,24)/b20-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.325 g/mol  logS: -4.77237  SlogP: 2.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00153543  Sterimol/B1: 2.31793  Sterimol/B2: 2.54687  Sterimol/B3: 2.69068
  Sterimol/B4: 5.46254  Sterimol/L: 22.0364 
 
 Surface and Volume Properties
  Accessible surface: 593.22  Positive charged surface: 332.065  Negative charged surface: 261.155  Volume: 308.875
  Hydrophobic surface: 401.201  Hydrophilic surface: 192.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.