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NCID-ZINC01866571

 MMsINC code: MMs02375353
Type: Neutral
Formula: C17H11BrN4S
SMILES:   Brc1ccc(N2c3nc4c(cc3C(=NC2=S)N)cccc4)cc1
InChI:   InChI=1/C17H11BrN4S/c18-11-5-7-12(8-6-11)22-16-13(15(19)21-17(22)23)9-10-3-1-2-4-14(10)20-16/h1-9H,(H2,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.273 g/mol  logS: -7.31862  SlogP: 4.1392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756316  Sterimol/B1: 3.36959  Sterimol/B2: 3.62246  Sterimol/B3: 3.62365
  Sterimol/B4: 8.45954  Sterimol/L: 14.7015 
 
 Surface and Volume Properties
  Accessible surface: 558.011  Positive charged surface: 246.202  Negative charged surface: 306.68  Volume: 308.25
  Hydrophobic surface: 398.303  Hydrophilic surface: 159.708
 
 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.