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NCID-ZINC01603678

 MMsINC code: MMs02256314
Type: Neutral
Formula: C7H9N5S
SMILES:   S=C1N=C(Nc2nc[nH]c12)N(C)C
InChI:   InChI=1/C7H9N5S/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.04639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -2.24836  SlogP: 0.4283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205182  Sterimol/B1: 2.51301  Sterimol/B2: 2.51312  Sterimol/B3: 4.40736
  Sterimol/B4: 4.67714  Sterimol/L: 11.4759 
 
 Surface and Volume Properties
  Accessible surface: 378.314  Positive charged surface: 274.821  Negative charged surface: 103.493  Volume: 174.625
  Hydrophobic surface: 208.633  Hydrophilic surface: 169.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02256315
NCID-ZINC01603678