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MAYBRIDGE-ZINC01037313

 MMsINC code: MMs02152135
Type: Neutral
Formula: C16H11BrClN3O
SMILES:   Brc1c(n[nH]c1NC(=O)c1ccc(Cl)cc1)-c1ccccc1
InChI:   InChI=1/C16H11BrClN3O/c17-13-14(10-4-2-1-3-5-10)20-21-15(13)19-16(22)11-6-8-12(18)9-7-11/h1-9H,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.641 g/mol  logS: -6.32203  SlogP: 4.7449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00881005  Sterimol/B1: 2.57282  Sterimol/B2: 2.69268  Sterimol/B3: 3.80018
  Sterimol/B4: 4.30025  Sterimol/L: 18.8552 
 
 Surface and Volume Properties
  Accessible surface: 557.264  Positive charged surface: 215.216  Negative charged surface: 342.048  Volume: 298.125
  Hydrophobic surface: 476.166  Hydrophilic surface: 81.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.