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IBS-ZINC01478832

 MMsINC code: MMs01770866
Type: Neutral
Formula: C16H13BrN4S
SMILES:   Brc1cc(ccc1)\C=N\n1c(nnc1S)-c1cc(ccc1)C
InChI:   InChI=1/C16H13BrN4S/c1-11-4-2-6-13(8-11)15-19-20-16(22)21(15)18-10-12-5-3-7-14(17)9-12/h2-10H,1H3,(H,20,22)/b18-10+

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Potential Energy
Epot(MMFF94)=98.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.278 g/mol  logS: -7.75422  SlogP: 4.18692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864678  Sterimol/B1: 3.33224  Sterimol/B2: 4.0272  Sterimol/B3: 5.09228
  Sterimol/B4: 8.10021  Sterimol/L: 14.6325 
 
 Surface and Volume Properties
  Accessible surface: 578.455  Positive charged surface: 243.697  Negative charged surface: 334.758  Volume: 311.5
  Hydrophobic surface: 469.369  Hydrophilic surface: 109.086
 
 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.