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PUBCHEM-ZINC02794735

MMsINC code: MMs02928433

Type: Neutral
Formula: C14H13BrClN3O3
SMILES:   Brc1cn(nc1)CC(C(=O)Nc1cc(ccc1Cl)C(O)=O)C
InChI:   InChI=1/C14H13BrClN3O3/c1-8(6-19-7-10(15)5-17-19)13(20)18-12-4-9(14(21)22)2-3-11(12)16/h2-5,7-8H,6H2,1H3,(H,18,20)(H,21,22)/t8-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.4638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.633 g/mol  logS: -3.58913  SlogP: 3.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405688  Sterimol/B1: 2.04137  Sterimol/B2: 4.57145  Sterimol/B3: 5.00701
  Sterimol/B4: 5.25857  Sterimol/L: 17.5224 
 
 Surface and Volume Properties
  Accessible surface: 567.856  Positive charged surface: 263.389  Negative charged surface: 304.467  Volume: 299
  Hydrophobic surface: 401.993  Hydrophilic surface: 165.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02928434
PUBCHEM-ZINC02794735