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NCID-ZINC01674301

 MMsINC code: MMs02309925
Type: Neutral
Formula: C9H12N4S
SMILES:   S=C1N=CNc2n(cnc12)C(C)(C)C
InChI:   InChI=1/C9H12N4S/c1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14/h4-5H,1-3H3,(H,10,11,14)

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Potential Energy
Epot(MMFF94)=56.0647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.289 g/mol  logS: -3.28505  SlogP: 2.0789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151485  Sterimol/B1: 3.49072  Sterimol/B2: 3.61875  Sterimol/B3: 3.62953
  Sterimol/B4: 4.84938  Sterimol/L: 11.9447 
 
 Surface and Volume Properties
  Accessible surface: 394.243  Positive charged surface: 232.874  Negative charged surface: 161.369  Volume: 197
  Hydrophobic surface: 187.844  Hydrophilic surface: 206.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.