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PUBCHEM-ZINC05116368

 MMsINC code: MMs03204117
Type: Neutral
Formula: C11H12Br2N4O
SMILES:   Brc1nc(Br)n(C)c1C(O)Cc1ncc(nc1)C
InChI:   InChI=1/C11H12Br2N4O/c1-6-4-15-7(5-14-6)3-8(18)9-10(12)16-11(13)17(9)2/h4-5,8,18H,3H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.052 g/mol  logS: -2.68023  SlogP: 2.77429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451574  Sterimol/B1: 3.20337  Sterimol/B2: 3.263  Sterimol/B3: 3.54149
  Sterimol/B4: 5.95988  Sterimol/L: 15.7978 
 
 Surface and Volume Properties
  Accessible surface: 510.041  Positive charged surface: 257.428  Negative charged surface: 252.613  Volume: 267.75
  Hydrophobic surface: 431.732  Hydrophilic surface: 78.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.