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IFLAB-ZINC04313539

 MMsINC code: MMs02038755
Type: Neutral
Formula: C19H13FN4O4
SMILES:   Fc1ccc(cc1)-c1oc(nn1)NC(=O)c1cc(N2C(=O)CCC2=O)ccc1
InChI:   InChI=1/C19H13FN4O4/c20-13-6-4-11(5-7-13)18-22-23-19(28-18)21-17(27)12-2-1-3-14(10-12)24-15(25)8-9-16(24)26/h1-7,10H,8-9H2,(H,21,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.335 g/mol  logS: -6.61471  SlogP: 2.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134464  Sterimol/B1: 2.56321  Sterimol/B2: 3.60065  Sterimol/B3: 3.94711
  Sterimol/B4: 6.80922  Sterimol/L: 20.8982 
 
 Surface and Volume Properties
  Accessible surface: 617.004  Positive charged surface: 310.334  Negative charged surface: 306.671  Volume: 324
  Hydrophobic surface: 422.627  Hydrophilic surface: 194.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.