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PUBCHEM-ZINC01559349

 MMsINC code: MMs02814476
Type: Neutral
Formula: C6H9N5S
SMILES:   S=C(N\N=C\c1nccn1C)N
InChI:   InChI=1/C6H9N5S/c1-11-3-2-8-5(11)4-9-10-6(7)12/h2-4H,1H3,(H3,7,10,12)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.239 g/mol  logS: -0.90101  SlogP: -0.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00873914  Sterimol/B1: 2.10684  Sterimol/B2: 2.33748  Sterimol/B3: 2.51284
  Sterimol/B4: 6.09882  Sterimol/L: 13.1214 
 
 Surface and Volume Properties
  Accessible surface: 388.972  Positive charged surface: 261.313  Negative charged surface: 127.658  Volume: 166
  Hydrophobic surface: 168.645  Hydrophilic surface: 220.327
 
 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.