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ENAMINE-ZINC04567638

 MMsINC code: MMs01548425
Type: Neutral
Formula: C17H13N5OS
SMILES:   s1c2cc(N\N=C/3\C(=NN(C\3=O)c3ccccc3)C)ccc2nc1
InChI:   InChI=1/C17H13N5OS/c1-11-16(17(23)22(21-11)13-5-3-2-4-6-13)20-19-12-7-8-14-15(9-12)24-10-18-14/h2-10,19H,1H3/b20-16-

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Potential Energy
Epot(MMFF94)=113.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.391 g/mol  logS: -4.8076  SlogP: 3.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00221736  Sterimol/B1: 2.14242  Sterimol/B2: 2.37346  Sterimol/B3: 2.37663
  Sterimol/B4: 8.66831  Sterimol/L: 18.5576 
 
 Surface and Volume Properties
  Accessible surface: 576.709  Positive charged surface: 316.544  Negative charged surface: 260.165  Volume: 303.75
  Hydrophobic surface: 449.676  Hydrophilic surface: 127.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.