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ASINEX-ZINC00847081

 MMsINC code: MMs00190716
Type: Tautomer
Formula: C18H18BrN3O3
SMILES:   Brc1ccc(cc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C18H18BrN3O3/c1-12(23)15-16(13-3-5-14(19)6-4-13)22(18(25)17(15)24)9-2-8-21-10-7-20-11-21/h3-7,10-11,16,23H,2,8-9H2,1H3/b15-12+/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.264 g/mol  logS: -3.68679  SlogP: 3.3822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123464  Sterimol/B1: 2.60738  Sterimol/B2: 4.63552  Sterimol/B3: 4.8757
  Sterimol/B4: 7.30758  Sterimol/L: 14.8097 
 
 Surface and Volume Properties
  Accessible surface: 573.847  Positive charged surface: 318.949  Negative charged surface: 254.898  Volume: 335.5
  Hydrophobic surface: 445.778  Hydrophilic surface: 128.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00190712
ASINEX-ZINC00847081