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NCID-ZINC01762638

 MMsINC code: MMs02368154
Type: Neutral
Formula: C20H20Br2N6O
SMILES:   Brc1cc(-c2nc(N)c3cc(Br)ccc3n2)c(N=NN2C(COCC2C)C)cc1
InChI:   InChI=1/C20H20Br2N6O/c1-11-9-29-10-12(2)28(11)27-26-18-6-4-14(22)8-16(18)20-24-17-5-3-13(21)7-15(17)19(23)25-20/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25)/b27-26+/t11-,12+

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Potential Energy
Epot(MMFF94)=136.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.229 g/mol  logS: -7.82071  SlogP: 5.5119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604132  Sterimol/B1: 2.47498  Sterimol/B2: 4.47807  Sterimol/B3: 4.783
  Sterimol/B4: 9.70011  Sterimol/L: 16.4363 
 
 Surface and Volume Properties
  Accessible surface: 678.197  Positive charged surface: 334.327  Negative charged surface: 332.229  Volume: 400.75
  Hydrophobic surface: 571.191  Hydrophilic surface: 107.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.