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PUBCHEM-ZINC06491181

 MMsINC code: MMs03764812
Type: Neutral
Formula: C11H18BrN3O5
SMILES:   BrC1(C)C(OC)N(C2OC(CO)C(N)C2)C(=O)NC1=O
InChI:   InChI=1/C11H18BrN3O5/c1-11(12)8(17)14-10(18)15(9(11)19-2)7-3-5(13)6(4-16)20-7/h5-7,9,16H,3-4,13H2,1-2H3,(H,14,17,18)/t5-,6+,7+,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.185 g/mol  logS: -1.3414  SlogP: -0.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173826  Sterimol/B1: 2.54909  Sterimol/B2: 2.60194  Sterimol/B3: 5.1542
  Sterimol/B4: 7.13046  Sterimol/L: 13.0998 
 
 Surface and Volume Properties
  Accessible surface: 492.478  Positive charged surface: 321.028  Negative charged surface: 171.449  Volume: 270.125
  Hydrophobic surface: 204.52  Hydrophilic surface: 287.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03764813
PUBCHEM-ZINC06491181