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PUBCHEM-ZINC00563664

 MMsINC code: MMs02704379
Type: Neutral
Formula: C8H13N3S
SMILES:   s1c(C)c(nc1NN=C(C)C)C
InChI:   InChI=1/C8H13N3S/c1-5(2)10-11-8-9-6(3)7(4)12-8/h1-4H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.279 g/mol  logS: -1.65068  SlogP: 2.56764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217379  Sterimol/B1: 2.28121  Sterimol/B2: 2.51196  Sterimol/B3: 2.51334
  Sterimol/B4: 5.8323  Sterimol/L: 12.4866 
 
 Surface and Volume Properties
  Accessible surface: 414.456  Positive charged surface: 252.596  Negative charged surface: 161.86  Volume: 184.625
  Hydrophobic surface: 361.294  Hydrophilic surface: 53.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.