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KEYORGANICS-ZINC01395164

 MMsINC code: MMs02102561
Type: Neutral
Formula: C9H10N4S
SMILES:   S=C(Nc1c2c([nH]nc2)ccc1)NC
InChI:   InChI=1/C9H10N4S/c1-10-9(14)12-7-3-2-4-8-6(7)5-11-13-8/h2-5H,1H3,(H,11,13)(H2,10,12,14)

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Potential Energy
Epot(MMFF94)=64.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -2.92755  SlogP: 1.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366768  Sterimol/B1: 2.88221  Sterimol/B2: 3.0892  Sterimol/B3: 4.37662
  Sterimol/B4: 4.59138  Sterimol/L: 12.655 
 
 Surface and Volume Properties
  Accessible surface: 394.153  Positive charged surface: 261.883  Negative charged surface: 127.139  Volume: 188.75
  Hydrophobic surface: 240.747  Hydrophilic surface: 153.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.