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PUBCHEM-ZINC06499871

 MMsINC code: MMs03769305
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)=19.0729 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: 0.141549  Sterimol/B1: 3.0956  Sterimol/B2: 4.07142  Sterimol/B3: 4.57013
  Sterimol/B4: 5.42735  Sterimol/L: 12.7415 
 
 Surface and Volume Properties
  Accessible surface: 495.182  Positive charged surface: 323.894  Negative charged surface: 171.288  Volume: 271.75
  Hydrophobic surface: 209.707  Hydrophilic surface: 285.475
 
 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


MMs03769306
PUBCHEM-ZINC06499871