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ASINEX-ZINC04587918

 MMsINC code: MMs00354086
Type: Neutral
Formula: C10H9BrN4OS
SMILES:   Brc1cc2NC(=O)/C(=N\NC(=S)N)/c2cc1C
InChI:   InChI=1/C10H9BrN4OS/c1-4-2-5-7(3-6(4)11)13-9(16)8(5)14-15-10(12)17/h2-3H,1H3,(H3,12,15,17)(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.179 g/mol  logS: -4.47155  SlogP: 1.24692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00634646  Sterimol/B1: 2.25915  Sterimol/B2: 2.3366  Sterimol/B3: 2.51213
  Sterimol/B4: 6.94884  Sterimol/L: 15.5591 
 
 Surface and Volume Properties
  Accessible surface: 471.606  Positive charged surface: 209.697  Negative charged surface: 261.908  Volume: 234.25
  Hydrophobic surface: 230.141  Hydrophilic surface: 241.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.