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PHARMEK-ZINC01784390

 MMsINC code: MMs02621969
Type: Neutral
Formula: C19H19BrN4S
SMILES:   Brc1ccc(cc1)\C=N\N1C(=NNC1=S)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H19BrN4S/c1-19(2,3)15-8-6-14(7-9-15)17-22-23-18(25)24(17)21-12-13-4-10-16(20)11-5-13/h4-12H,1-3H3,(H,23,25)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.359 g/mol  logS: -8.17958  SlogP: 4.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318349  Sterimol/B1: 2.37114  Sterimol/B2: 4.87528  Sterimol/B3: 6.24255
  Sterimol/B4: 7.53735  Sterimol/L: 15.7044 
 
 Surface and Volume Properties
  Accessible surface: 633.409  Positive charged surface: 289.287  Negative charged surface: 344.123  Volume: 358
  Hydrophobic surface: 427.556  Hydrophilic surface: 205.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.