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CHEMBRIDGE-ZINC01126959

 MMsINC code: MMs00666016
Type: Neutral
Formula: C22H18BrN5O5
SMILES:   Brc1cc(cc(OC)c1OCc1cc([N+](=O)[O-])ccc1)C1c2c(OC(N)=C1C#N)[n
H]nc2C
InChI:   InChI=1/C22H18BrN5O5/c1-11-18-19(15(9-24)21(25)33-22(18)27-26-11)13-7-16(23)20(17(8-13)31-2)32-10-12-4-3-5-14(6-12)28(29)30/h3-8,19H,10,25H2,1-2H3,(H,26,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=128.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.32 g/mol  logS: -7.09742  SlogP: 4.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120569  Sterimol/B1: 2.65574  Sterimol/B2: 3.81357  Sterimol/B3: 7.39436
  Sterimol/B4: 8.02768  Sterimol/L: 17.2462 
 
 Surface and Volume Properties
  Accessible surface: 713.49  Positive charged surface: 358.664  Negative charged surface: 354.826  Volume: 413.875
  Hydrophobic surface: 436.645  Hydrophilic surface: 276.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.