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OTAVA-ZINC05034675

 MMsINC code: MMs02588836
Type: Neutral
Formula: C18H14N6OS
SMILES:   s1c(cnc1NC(=O)c1ccc(-n2nnnc2)cc1)Cc1ccccc1
InChI:   InChI=1/C18H14N6OS/c25-17(14-6-8-15(9-7-14)24-12-20-22-23-24)21-18-19-11-16(26-18)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,19,21,25)

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Potential Energy
Epot(MMFF94)=84.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.417 g/mol  logS: -4.45054  SlogP: 2.96187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423765  Sterimol/B1: 2.33398  Sterimol/B2: 3.40603  Sterimol/B3: 5.16631
  Sterimol/B4: 5.68914  Sterimol/L: 19.6816 
 
 Surface and Volume Properties
  Accessible surface: 607.136  Positive charged surface: 298.184  Negative charged surface: 274.758  Volume: 326.25
  Hydrophobic surface: 495.817  Hydrophilic surface: 111.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.