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PUBCHEM-ZINC06091025

 MMsINC code: MMs03536989
Type: Neutral
Formula: C12H15BrN2O5
SMILES:   Br\C=C\C1=CN(C2COC(CO)C2CO)C(=O)NC1=O
InChI:   InChI=1/C12H15BrN2O5/c13-2-1-7-3-15(12(19)14-11(7)18)9-6-20-10(5-17)8(9)4-16/h1-3,8-10,16-17H,4-6H2,(H,14,18,19)/b2-1+/t8-,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.165 g/mol  logS: -1.64548  SlogP: -0.1922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959155  Sterimol/B1: 3.50809  Sterimol/B2: 3.74712  Sterimol/B3: 3.83789
  Sterimol/B4: 4.53781  Sterimol/L: 16.3619 
 
 Surface and Volume Properties
  Accessible surface: 504.143  Positive charged surface: 287.22  Negative charged surface: 216.923  Volume: 263.5
  Hydrophobic surface: 309.315  Hydrophilic surface: 194.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.