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NCID-ZINC01665131

 MMsINC code: MMs02301298
Type: Neutral
Formula: C7H9N5S
SMILES:   S=C1N=C(N(C)C)c2[nH]cnc2N1
InChI:   InChI=1/C7H9N5S/c1-12(2)6-4-5(9-3-8-4)10-7(13)11-6/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)=2.25752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -2.23004  SlogP: 0.4283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336115  Sterimol/B1: 2.27605  Sterimol/B2: 2.50485  Sterimol/B3: 5.39192
  Sterimol/B4: 5.42509  Sterimol/L: 9.78308 
 
 Surface and Volume Properties
  Accessible surface: 372.481  Positive charged surface: 264.742  Negative charged surface: 107.739  Volume: 172.5
  Hydrophobic surface: 198.749  Hydrophilic surface: 173.732
 
 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


MMs02301299
NCID-ZINC01665131