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PUBCHEM-ZINC00652263

 MMsINC code: MMs02720607
Type: Neutral
Formula: C15H14BrClN2O4
SMILES:   Brc1oc(cc1)C(=O)NNC(=O)C(Oc1ccc(Cl)cc1)(C)C
InChI:   InChI=1/C15H14BrClN2O4/c1-15(2,23-10-5-3-9(17)4-6-10)14(21)19-18-13(20)11-7-8-12(16)22-11/h3-8H,1-2H3,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.644 g/mol  logS: -6.20215  SlogP: 3.3141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684129  Sterimol/B1: 1.97675  Sterimol/B2: 3.40635  Sterimol/B3: 4.93901
  Sterimol/B4: 8.06622  Sterimol/L: 15.9751 
 
 Surface and Volume Properties
  Accessible surface: 599.549  Positive charged surface: 242.111  Negative charged surface: 357.438  Volume: 309.625
  Hydrophobic surface: 472.481  Hydrophilic surface: 127.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.