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CHEMDIV-ZINC04939309

 MMsINC code: MMs00971873
Type: Neutral
Formula: C17H14BrN3O2
SMILES:   Brc1cc2c(nc(nc2-c2ccccc2)NC(C(O)=O)C)cc1
InChI:   InChI=1/C17H14BrN3O2/c1-10(16(22)23)19-17-20-14-8-7-12(18)9-13(14)15(21-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,22,23)(H,19,20,21)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.222 g/mol  logS: -6.34124  SlogP: 3.9443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560338  Sterimol/B1: 2.16773  Sterimol/B2: 4.13667  Sterimol/B3: 5.19768
  Sterimol/B4: 6.49818  Sterimol/L: 15.1851 
 
 Surface and Volume Properties
  Accessible surface: 575.806  Positive charged surface: 278.022  Negative charged surface: 290.659  Volume: 306
  Hydrophobic surface: 414.298  Hydrophilic surface: 161.508
 
 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


MMs00971874
CHEMDIV-ZINC04939309