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CHEMBRIDGE-ZINC00028827

 MMsINC code: MMs00583356
Type: Neutral
Formula: C14H12N4OS
SMILES:   Sc1nnc(n1\N=C\c1oc(cc1)C)-c1ccccc1
InChI:   InChI=1/C14H12N4OS/c1-10-7-8-12(19-10)9-15-18-13(16-17-14(18)20)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,20)/b15-9+

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Potential Energy
Epot(MMFF94)=88.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.343 g/mol  logS: -6.25487  SlogP: 3.01742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864287  Sterimol/B1: 2.32682  Sterimol/B2: 4.32218  Sterimol/B3: 5.36165
  Sterimol/B4: 7.8261  Sterimol/L: 13.6409 
 
 Surface and Volume Properties
  Accessible surface: 526.962  Positive charged surface: 251.546  Negative charged surface: 275.415  Volume: 259.875
  Hydrophobic surface: 397.509  Hydrophilic surface: 129.453
 
 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.