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CHEMBLOCK-ZINC00034294

 MMsINC code: MMs00486599
Type: Neutral
Formula: C11H8N4OS
SMILES:   s1c(cnc1NC=O)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H8N4OS/c16-6-13-11-12-5-9(17-11)10-14-7-3-1-2-4-8(7)15-10/h1-6H,(H,14,15)(H,12,13,16)

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Potential Energy
Epot(MMFF94)=26.9588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.278 g/mol  logS: -4.02878  SlogP: 2.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.90406e-07  Sterimol/B1: 2.17724  Sterimol/B2: 2.19276  Sterimol/B3: 3.27168
  Sterimol/B4: 4.64372  Sterimol/L: 15.6467 
 
 Surface and Volume Properties
  Accessible surface: 444.733  Positive charged surface: 270.168  Negative charged surface: 174.566  Volume: 212.375
  Hydrophobic surface: 298.846  Hydrophilic surface: 145.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.