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CHEMDIV-ZINC02914203

 MMsINC code: MMs00889925
Type: Neutral
Formula: C19H20BrN5O3
SMILES:   Brc1ccc(cc1)C1Nc2n(nnn2)C(C1)c1ccc(OC)c(OC)c1OC
InChI:   InChI=1/C19H20BrN5O3/c1-26-16-9-8-13(17(27-2)18(16)28-3)15-10-14(11-4-6-12(20)7-5-11)21-19-22-23-24-25(15)19/h4-9,14-15H,10H2,1-3H3,(H,21,22,24)/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.305 g/mol  logS: -4.75561  SlogP: 3.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211175  Sterimol/B1: 2.17662  Sterimol/B2: 4.79145  Sterimol/B3: 5.49948
  Sterimol/B4: 8.49907  Sterimol/L: 16.65 
 
 Surface and Volume Properties
  Accessible surface: 660.866  Positive charged surface: 394.726  Negative charged surface: 232.542  Volume: 373.5
  Hydrophobic surface: 575.446  Hydrophilic surface: 85.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.