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IBS-ZINC00946237

 MMsINC code: MMs01758633
Type: Neutral
Formula: C19H17BrN4O2
SMILES:   Brc1cc(ccc1)\C=N\NC(=O)c1n[nH]c(c1)-c1cc(OCC)ccc1
InChI:   InChI=1/C19H17BrN4O2/c1-2-26-16-8-4-6-14(10-16)17-11-18(23-22-17)19(25)24-21-12-13-5-3-7-15(20)9-13/h3-12H,2H2,1H3,(H,22,23)(H,24,25)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.275 g/mol  logS: -5.99027  SlogP: 4.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0019539  Sterimol/B1: 2.37549  Sterimol/B2: 2.37601  Sterimol/B3: 2.4271
  Sterimol/B4: 6.79919  Sterimol/L: 23.058 
 
 Surface and Volume Properties
  Accessible surface: 682.571  Positive charged surface: 351.661  Negative charged surface: 330.911  Volume: 352.625
  Hydrophobic surface: 504.282  Hydrophilic surface: 178.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.