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PUBCHEM-ZINC00808616

 MMsINC code: MMs02738565
Type: Neutral
Formula: C14H11BrCl3N3O
SMILES:   Brc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1
InChI:   InChI=1/C14H11BrCl3N3O/c15-10-3-5-11(6-4-10)20-13(14(16,17)18)21-12(22)9-2-1-7-19-8-9/h1-8,13,20H,(H,21,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.525 g/mol  logS: -5.24255  SlogP: 4.8022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118123  Sterimol/B1: 3.68795  Sterimol/B2: 3.95863  Sterimol/B3: 4.05068
  Sterimol/B4: 7.79333  Sterimol/L: 15.0053 
 
 Surface and Volume Properties
  Accessible surface: 574.032  Positive charged surface: 206.876  Negative charged surface: 367.156  Volume: 312.875
  Hydrophobic surface: 371.517  Hydrophilic surface: 202.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.