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ASINEX-ZINC04945506

 MMsINC code: MMs00410528
Type: Neutral
Formula: C16H13N5OS
SMILES:   S(CC=1Nc2n(c3c(n2)cccc3)C(=O)C=1)c1nc(ccn1)C
InChI:   InChI=1/C16H13N5OS/c1-10-6-7-17-16(18-10)23-9-11-8-14(22)21-13-5-3-2-4-12(13)20-15(21)19-11/h2-8H,9H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=41.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.38 g/mol  logS: -5.83804  SlogP: 2.87662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335904  Sterimol/B1: 2.32443  Sterimol/B2: 2.92887  Sterimol/B3: 4.74669
  Sterimol/B4: 5.517  Sterimol/L: 18.6461 
 
 Surface and Volume Properties
  Accessible surface: 555.389  Positive charged surface: 323.269  Negative charged surface: 232.119  Volume: 289.5
  Hydrophobic surface: 394.525  Hydrophilic surface: 160.864
 
 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.