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ASINEX-ZINC04551421

 MMsINC code: MMs00351571
Type: Neutral
Formula: C18H16BrN3O2
SMILES:   Brc1cc2NC(=O)/C(=N\NC(=O)CCc3ccccc3)/c2cc1C
InChI:   InChI=1/C18H16BrN3O2/c1-11-9-13-15(10-14(11)19)20-18(24)17(13)22-21-16(23)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,21,23)(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.249 g/mol  logS: -5.38213  SlogP: 3.16269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278389  Sterimol/B1: 2.24542  Sterimol/B2: 3.61465  Sterimol/B3: 3.62124
  Sterimol/B4: 7.01859  Sterimol/L: 20.5183 
 
 Surface and Volume Properties
  Accessible surface: 622.321  Positive charged surface: 317.038  Negative charged surface: 305.284  Volume: 323.875
  Hydrophobic surface: 483.002  Hydrophilic surface: 139.319
 
 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.