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NCID-ZINC01605400

 MMsINC code: MMs02257618
Type: Neutral
Formula: C6H6N4S
SMILES:   S=C1Nc2c(ncnc2C)N1
InChI:   InChI=1/C6H6N4S/c1-3-4-5(8-2-7-3)10-6(11)9-4/h2H,1H3,(H2,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=21.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.208 g/mol  logS: -2.3507  SlogP: 0.90732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242438  Sterimol/B1: 2.33422  Sterimol/B2: 2.51195  Sterimol/B3: 2.58052
  Sterimol/B4: 5.98924  Sterimol/L: 10.5955 
 
 Surface and Volume Properties
  Accessible surface: 330.107  Positive charged surface: 196.196  Negative charged surface: 133.911  Volume: 142.625
  Hydrophobic surface: 117.583  Hydrophilic surface: 212.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.