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VITASM-ZINC00710994

 MMsINC code: MMs03950977
Type: Neutral
Formula: C17H14BrN3O3
SMILES:   Brc1cc(C(=O)N\N=C\2/c3c(NC/2=O)c(cc(c3)C)C)c(O)cc1
InChI:   InChI=1/C17H14BrN3O3/c1-8-5-9(2)14-12(6-8)15(17(24)19-14)20-21-16(23)11-7-10(18)3-4-13(11)22/h3-7,22H,1-2H3,(H,21,23)(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.221 g/mol  logS: -5.55071  SlogP: 2.85774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00514522  Sterimol/B1: 2.22682  Sterimol/B2: 2.41174  Sterimol/B3: 2.50707
  Sterimol/B4: 8.25454  Sterimol/L: 16.5865 
 
 Surface and Volume Properties
  Accessible surface: 593.892  Positive charged surface: 294.511  Negative charged surface: 299.381  Volume: 313.25
  Hydrophobic surface: 431.903  Hydrophilic surface: 161.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.