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OTAVA-ZINC01286520

 MMsINC code: MMs02560081
Type: Neutral
Formula: C16H15BrN4OS
SMILES:   Brc1ccc(cc1)CSc1nnc(n1\N=C\c1oc(cc1)C)C
InChI:   InChI=1/C16H15BrN4OS/c1-11-3-8-15(22-11)9-18-21-12(2)19-20-16(21)23-10-13-4-6-14(17)7-5-13/h3-9H,10H2,1-2H3/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.293 g/mol  logS: -6.42321  SlogP: 4.69134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864704  Sterimol/B1: 2.39894  Sterimol/B2: 2.69612  Sterimol/B3: 5.46148
  Sterimol/B4: 9.43791  Sterimol/L: 17.1266 
 
 Surface and Volume Properties
  Accessible surface: 640.734  Positive charged surface: 302.899  Negative charged surface: 337.835  Volume: 327
  Hydrophobic surface: 537.084  Hydrophilic surface: 103.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.