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NIH-ZINC01344687

 MMsINC code: MMs02523408
Type: Neutral
Formula: C18H11F2N5O2
SMILES:   Fc1ccccc1C(=O)CN1N=Nc2n(ncc2C1=O)-c1ccc(F)cc1
InChI:   InChI=1/C18H11F2N5O2/c19-11-5-7-12(8-6-11)25-17-14(9-21-25)18(27)24(23-22-17)10-16(26)13-3-1-2-4-15(13)20/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.315 g/mol  logS: -4.9091  SlogP: 3.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587904  Sterimol/B1: 2.45981  Sterimol/B2: 3.72579  Sterimol/B3: 5.04652
  Sterimol/B4: 5.90445  Sterimol/L: 18.6903 
 
 Surface and Volume Properties
  Accessible surface: 580.316  Positive charged surface: 270.277  Negative charged surface: 310.039  Volume: 308
  Hydrophobic surface: 501.393  Hydrophilic surface: 78.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.