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ENAMINE-ZINC02649024

MMsINC code: MMs01274096

Type: Neutral
Formula: C15H11BrFN3O4
SMILES:   Brc1cc(F)c(NC(=O)CO\N=C\c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C15H11BrFN3O4/c16-11-4-5-14(13(17)7-11)19-15(21)9-24-18-8-10-2-1-3-12(6-10)20(22)23/h1-8H,9H2,(H,19,21)/b18-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.172 g/mol  logS: -5.79057  SlogP: 3.4856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00780739  Sterimol/B1: 2.44444  Sterimol/B2: 2.53648  Sterimol/B3: 2.89315
  Sterimol/B4: 6.16581  Sterimol/L: 21.3016 
 
 Surface and Volume Properties
  Accessible surface: 606.849  Positive charged surface: 259.772  Negative charged surface: 347.078  Volume: 300.375
  Hydrophobic surface: 447.411  Hydrophilic surface: 159.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.