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ASINEX-ZINC00344849

 MMsINC code: MMs00121668
Type: Neutral
Formula: C17H13N5OS
SMILES:   Sc1nnc(n1\N=C\1/c2c(N(C)C/1=O)cccc2)-c1ccccc1
InChI:   InChI=1/C17H13N5OS/c1-21-13-10-6-5-9-12(13)14(16(21)23)20-22-15(18-19-17(22)24)11-7-3-2-4-8-11/h2-10H,1H3,(H,19,24)/b20-14-

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Potential Energy
Epot(MMFF94)=121.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.391 g/mol  logS: -6.73365  SlogP: 2.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228665  Sterimol/B1: 2.15054  Sterimol/B2: 5.47192  Sterimol/B3: 6.08175
  Sterimol/B4: 6.9953  Sterimol/L: 13.8063 
 
 Surface and Volume Properties
  Accessible surface: 546.527  Positive charged surface: 282.18  Negative charged surface: 264.348  Volume: 305.25
  Hydrophobic surface: 417.848  Hydrophilic surface: 128.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.