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NCID-ZINC01863725

 MMsINC code: MMs02374615
Type: Neutral
Formula: C12H14BrN3S
SMILES:   Brc1cc2N(CCCN3c2c(NC3=S)c1)CC
InChI:   InChI=1/C12H14BrN3S/c1-2-15-4-3-5-16-11-9(14-12(16)17)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.235 g/mol  logS: -4.64976  SlogP: 3.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125803  Sterimol/B1: 2.79005  Sterimol/B2: 3.57291  Sterimol/B3: 5.52625
  Sterimol/B4: 6.99201  Sterimol/L: 11.0886 
 
 Surface and Volume Properties
  Accessible surface: 463.543  Positive charged surface: 244.242  Negative charged surface: 219.301  Volume: 251
  Hydrophobic surface: 324.589  Hydrophilic surface: 138.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.