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NCID-ZINC04430638

 MMsINC code: MMs02388321
Type: Neutral
Formula: C7H6N6S
SMILES:   S(CC#N)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C7H6N6S/c8-1-2-14-6-4-5(11-3-10-4)12-7(9)13-6/h3H,2H2,(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=1.17596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.233 g/mol  logS: -3.50459  SlogP: 0.550784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114528  Sterimol/B1: 2.27915  Sterimol/B2: 2.37188  Sterimol/B3: 2.37733
  Sterimol/B4: 6.97266  Sterimol/L: 12.6166 
 
 Surface and Volume Properties
  Accessible surface: 388.101  Positive charged surface: 261.774  Negative charged surface: 126.327  Volume: 173.625
  Hydrophobic surface: 106.035  Hydrophilic surface: 282.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.