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NCID-ZINC05845610

 MMsINC code: MMs02506597
Type: Neutral
Formula: C16H17BrFN3O6
SMILES:   BrC1=CN(C2OC(CO)C(N(O)Cc3ccc(F)cc3)C2O)C(=O)NC1=O
InChI:   InChI=1/C16H17BrFN3O6/c17-10-6-20(16(25)19-14(10)24)15-13(23)12(11(7-22)27-15)21(26)5-8-1-3-9(18)4-2-8/h1-4,6,11-13,15,22-23,26H,5,7H2,(H,19,24,25)/t11-,12+,13+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=107.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.229 g/mol  logS: -2.86648  SlogP: 0.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172235  Sterimol/B1: 2.88398  Sterimol/B2: 4.19533  Sterimol/B3: 5.47456
  Sterimol/B4: 7.62944  Sterimol/L: 15.1283 
 
 Surface and Volume Properties
  Accessible surface: 598.286  Positive charged surface: 313.885  Negative charged surface: 284.401  Volume: 334.625
  Hydrophobic surface: 403.862  Hydrophilic surface: 194.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.