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NCID-ZINC00713624

 MMsINC code: MMs02217884
Type: Neutral
Formula: C17H17BrN4O3S
SMILES:   Brc1cc2OCOc2cc1\C=N\NC(=O)C(Sc1nc(cc(n1)C)C)C
InChI:   InChI=1/C17H17BrN4O3S/c1-9-4-10(2)21-17(20-9)26-11(3)16(23)22-19-7-12-5-14-15(6-13(12)18)25-8-24-14/h4-7,11H,8H2,1-3H3,(H,22,23)/b19-7+/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.318 g/mol  logS: -6.09007  SlogP: 3.21554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210358  Sterimol/B1: 1.969  Sterimol/B2: 3.1861  Sterimol/B3: 4.00142
  Sterimol/B4: 7.12334  Sterimol/L: 21.386 
 
 Surface and Volume Properties
  Accessible surface: 649.91  Positive charged surface: 379.742  Negative charged surface: 270.168  Volume: 352.75
  Hydrophobic surface: 467.476  Hydrophilic surface: 182.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.