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OTAVA-ZINC05486643

 MMsINC code: MMs02598739
Type: Neutral
Formula: C16H16N4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1\N=C\c1oc(cc1)C)C
InChI:   InChI=1/C16H16N4OS/c1-12-8-9-15(21-12)10-17-20-13(2)18-19-16(20)22-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3/b17-10+

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Potential Energy
Epot(MMFF94)=68.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.397 g/mol  logS: -5.33282  SlogP: 3.92884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874555  Sterimol/B1: 2.38204  Sterimol/B2: 2.39902  Sterimol/B3: 5.46136
  Sterimol/B4: 9.39619  Sterimol/L: 15.9125 
 
 Surface and Volume Properties
  Accessible surface: 602.026  Positive charged surface: 330.672  Negative charged surface: 271.355  Volume: 302.5
  Hydrophobic surface: 498.376  Hydrophilic surface: 103.65
 
 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.