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IFLAB-ZINC04173712

 MMsINC code: MMs02025199
Type: Neutral
Formula: C14H16BrN3S
SMILES:   Brc1ccc(cc1)-c1sc(nc1)\N=C\N(CC)CC
InChI:   InChI=1/C14H16BrN3S/c1-3-18(4-2)10-17-14-16-9-13(19-14)11-5-7-12(15)8-6-11/h5-10H,3-4H2,1-2H3/b17-10+

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Potential Energy
Epot(MMFF94)=34.2424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.273 g/mol  logS: -5.08339  SlogP: 4.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258952  Sterimol/B1: 2.21196  Sterimol/B2: 2.25095  Sterimol/B3: 3.8443
  Sterimol/B4: 6.52834  Sterimol/L: 17.9994 
 
 Surface and Volume Properties
  Accessible surface: 564.366  Positive charged surface: 304.351  Negative charged surface: 260.015  Volume: 291.625
  Hydrophobic surface: 471.399  Hydrophilic surface: 92.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.