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OTAVA-ZINC05413056

 MMsINC code: MMs02596667
Type: Neutral
Formula: C13H16N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)CCCC
InChI:   InChI=1/C13H16N4OS/c1-2-3-8-12-15-16-13(19)17(12)14-9-10-6-4-5-7-11(10)18/h4-7,9,18H,2-3,8H2,1H3,(H,16,19)/b14-9+

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Potential Energy
Epot(MMFF94)=75.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -4.3668  SlogP: 2.49717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152374  Sterimol/B1: 2.3912  Sterimol/B2: 3.3084  Sterimol/B3: 4.07853
  Sterimol/B4: 9.42494  Sterimol/L: 12.5165 
 
 Surface and Volume Properties
  Accessible surface: 524.737  Positive charged surface: 305.8  Negative charged surface: 218.937  Volume: 265.25
  Hydrophobic surface: 353.743  Hydrophilic surface: 170.994
 
 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.