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CHEMBRIDGE-ZINC04755439

 MMsINC code: MMs00784923
Type: Neutral
Formula: C14H11BrClN3O3
SMILES:   Brc1cc(Cl)c(OCC(O\N=C(\N)/c2ncccc2)=O)cc1
InChI:   InChI=1/C14H11BrClN3O3/c15-9-4-5-12(10(16)7-9)21-8-13(20)22-19-14(17)11-3-1-2-6-18-11/h1-7H,8H2,(H2,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.617 g/mol  logS: -4.72451  SlogP: 2.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00207075  Sterimol/B1: 2.3724  Sterimol/B2: 2.3777  Sterimol/B3: 3.53967
  Sterimol/B4: 5.85289  Sterimol/L: 19.9078 
 
 Surface and Volume Properties
  Accessible surface: 588.286  Positive charged surface: 279.6  Negative charged surface: 308.686  Volume: 294.375
  Hydrophobic surface: 459.264  Hydrophilic surface: 129.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.