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NCID-ZINC01653117

 MMsINC code: MMs02292206
Type: Neutral
Formula: C7H8N4S
SMILES:   S=C1N=CNc2n(cnc12)CC
InChI:   InChI=1/C7H8N4S/c1-2-11-4-10-5-6(11)8-3-9-7(5)12/h3-4H,2H2,1H3,(H,8,9,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.235 g/mol  logS: -2.63063  SlogP: 1.2987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833148  Sterimol/B1: 2.16434  Sterimol/B2: 3.45727  Sterimol/B3: 3.53543
  Sterimol/B4: 4.73122  Sterimol/L: 11.3708 
 
 Surface and Volume Properties
  Accessible surface: 355.19  Positive charged surface: 218.904  Negative charged surface: 136.286  Volume: 163.125
  Hydrophobic surface: 172.376  Hydrophilic surface: 182.814
 
 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.