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IBS-ZINC01474372

 MMsINC code: MMs01770474
Type: Neutral
Formula: C16H13BrN4S
SMILES:   Brc1ccc(cc1)\C=N\n1c(nnc1S)-c1cc(ccc1)C
InChI:   InChI=1/C16H13BrN4S/c1-11-3-2-4-13(9-11)15-19-20-16(22)21(15)18-10-12-5-7-14(17)8-6-12/h2-10H,1H3,(H,20,22)/b18-10+

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Potential Energy
Epot(MMFF94)=99.9134 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: 0.0755786  Sterimol/B1: 3.47896  Sterimol/B2: 3.70732  Sterimol/B3: 3.9762
  Sterimol/B4: 8.18641  Sterimol/L: 15.9651 
 
 Surface and Volume Properties
  Accessible surface: 579.255  Positive charged surface: 242.854  Negative charged surface: 336.4  Volume: 308.875
  Hydrophobic surface: 469.889  Hydrophilic surface: 109.366
 
 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.