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PUBCHEM-ZINC01494377

 MMsINC code: MMs02812306
Type: Neutral
Formula: C19H10Br3N5O2
SMILES:   Brc1c(nc(nc1Oc1c(Br)cc(cc1Br)C#N)Nc1ccc(cc1)C#N)CO
InChI:   InChI=1/C19H10Br3N5O2/c20-13-5-11(8-24)6-14(21)17(13)29-18-16(22)15(9-28)26-19(27-18)25-12-3-1-10(7-23)2-4-12/h1-6,28H,9H2,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=82.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.034 g/mol  logS: -8.50074  SlogP: 5.80207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104761  Sterimol/B1: 2.34351  Sterimol/B2: 4.64259  Sterimol/B3: 5.35731
  Sterimol/B4: 7.97503  Sterimol/L: 15.8131 
 
 Surface and Volume Properties
  Accessible surface: 633.316  Positive charged surface: 240.982  Negative charged surface: 392.334  Volume: 399.625
  Hydrophobic surface: 404.131  Hydrophilic surface: 229.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.