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PUBCHEM-ZINC04507534

 MMsINC code: MMs03126689
Type: Neutral
Formula: C17H13BrF2N2O4
SMILES:   Brc1cc(\C=C/C(=O)NNC(=O)c2ccc(O)cc2)c(OC(F)F)cc1
InChI:   InChI=1/C17H13BrF2N2O4/c18-12-4-7-14(26-17(19)20)11(9-12)3-8-15(24)21-22-16(25)10-1-5-13(23)6-2-10/h1-9,17,23H,(H,21,24)(H,22,25)/b8-3-

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Potential Energy
Epot(MMFF94)=116.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.201 g/mol  logS: -4.95191  SlogP: 3.6504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566068  Sterimol/B1: 3.91863  Sterimol/B2: 3.96076  Sterimol/B3: 5.22374
  Sterimol/B4: 5.73166  Sterimol/L: 17.3987 
 
 Surface and Volume Properties
  Accessible surface: 613.439  Positive charged surface: 277.21  Negative charged surface: 336.229  Volume: 324.625
  Hydrophobic surface: 399.994  Hydrophilic surface: 213.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.