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ASINEX-ZINC04714014

 MMsINC code: MMs00363598
Type: Neutral
Formula: C11H10BrN3O3
SMILES:   BrC=1C(=O)NC(=NC=1Oc1ccccc1OC)N
InChI:   InChI=1/C11H10BrN3O3/c1-17-6-4-2-3-5-7(6)18-10-8(12)9(16)14-11(13)15-10/h2-5H,1H3,(H3,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.123 g/mol  logS: -3.93122  SlogP: 1.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26688  Sterimol/B1: 2.451  Sterimol/B2: 4.22671  Sterimol/B3: 5.76853
  Sterimol/B4: 7.39009  Sterimol/L: 12.1694 
 
 Surface and Volume Properties
  Accessible surface: 477.588  Positive charged surface: 277.949  Negative charged surface: 199.64  Volume: 235.125
  Hydrophobic surface: 323.503  Hydrophilic surface: 154.085
 
 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.