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NCID-ZINC05582923

 MMsINC code: MMs02478336
Type: Neutral
Formula: C13H16BrN3S
SMILES:   Brc1cc2N(CC(CN3c2c(NC3=S)c1)C)CC
InChI:   InChI=1/C13H16BrN3S/c1-3-16-6-8(2)7-17-12-10(15-13(17)18)4-9(14)5-11(12)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.262 g/mol  logS: -4.85153  SlogP: 3.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173671  Sterimol/B1: 3.06379  Sterimol/B2: 3.55972  Sterimol/B3: 4.56442
  Sterimol/B4: 7.7699  Sterimol/L: 11.0454 
 
 Surface and Volume Properties
  Accessible surface: 478.761  Positive charged surface: 257.959  Negative charged surface: 220.803  Volume: 267
  Hydrophobic surface: 333.444  Hydrophilic surface: 145.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.