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ASINEX-ZINC00361117

 MMsINC code: MMs00124238
Type: Neutral
Formula: C13H10BrN3O2
SMILES:   Brc1ccc(O)cc1\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C13H10BrN3O2/c14-12-4-3-11(18)6-10(12)8-16-17-13(19)9-2-1-5-15-7-9/h1-8,18H,(H,17,19)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.146 g/mol  logS: -3.00845  SlogP: 2.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0012333  Sterimol/B1: 2.15034  Sterimol/B2: 2.24804  Sterimol/B3: 4.02975
  Sterimol/B4: 4.21789  Sterimol/L: 16.3212 
 
 Surface and Volume Properties
  Accessible surface: 489.373  Positive charged surface: 282.087  Negative charged surface: 207.286  Volume: 252.875
  Hydrophobic surface: 364.607  Hydrophilic surface: 124.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.