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NCID-ZINC02034970

 MMsINC code: MMs02378762
Type: Neutral
Formula: C8H10N2OS
SMILES:   S1c2ncnc(c2CCC1O)C
InChI:   InChI=1/C8H10N2OS/c1-5-6-2-3-7(11)12-8(6)10-4-9-5/h4,7,11H,2-3H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=15.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.247 g/mol  logS: -1.99762  SlogP: 1.14169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740863  Sterimol/B1: 2.18565  Sterimol/B2: 2.6826  Sterimol/B3: 3.19802
  Sterimol/B4: 5.98532  Sterimol/L: 10.5273 
 
 Surface and Volume Properties
  Accessible surface: 348.664  Positive charged surface: 227.321  Negative charged surface: 121.342  Volume: 164.625
  Hydrophobic surface: 191.551  Hydrophilic surface: 157.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.