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MAYBRIDGE-ZINC04299549

 MMsINC code: MMs02163330
Type: Neutral
Formula: C12H12F3N3O3
SMILES:   FC(F)(F)c1ccc(nc1)NCCNC(=O)\C=C\C(O)=O
InChI:   InChI=1/C12H12F3N3O3/c13-12(14,15)8-1-2-9(18-7-8)16-5-6-17-10(19)3-4-11(20)21/h1-4,7H,5-6H2,(H,16,18)(H,17,19)(H,20,21)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.24 g/mol  logS: -1.96524  SlogP: 1.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00771565  Sterimol/B1: 2.37624  Sterimol/B2: 2.5465  Sterimol/B3: 2.81381
  Sterimol/B4: 4.734  Sterimol/L: 19.2509 
 
 Surface and Volume Properties
  Accessible surface: 522.469  Positive charged surface: 264.295  Negative charged surface: 258.173  Volume: 246.5
  Hydrophobic surface: 216.381  Hydrophilic surface: 306.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02163331
MAYBRIDGE-ZINC04299549