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ENAMINE-ZINC03167507

 MMsINC code: MMs01293122
Type: Tautomer
Formula: C11H18N4S
SMILES:   s1cc(nc1\N=C/N1CCN(CC1)CC)C
InChI:   InChI=1/C11H18N4S/c1-3-14-4-6-15(7-5-14)9-12-11-13-10(2)8-16-11/h8-9H,3-7H2,1-2H3/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.359 g/mol  logS: -1.63073  SlogP: 1.74882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969747  Sterimol/B1: 2.41706  Sterimol/B2: 2.64557  Sterimol/B3: 4.28079
  Sterimol/B4: 6.24378  Sterimol/L: 14.5326 
 
 Surface and Volume Properties
  Accessible surface: 459.136  Positive charged surface: 345.216  Negative charged surface: 113.919  Volume: 234.625
  Hydrophobic surface: 365.912  Hydrophilic surface: 93.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01293119
ENAMINE-ZINC03167507