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IFLAB-ZINC00071736

 MMsINC code: MMs01972796
Type: Tautomer
Formula: C14H18N4
SMILES:   n1cnc2c(cc(cc2)C)c1N1CCN(CC1)C
InChI:   InChI=1/C14H18N4/c1-11-3-4-13-12(9-11)14(16-10-15-13)18-7-5-17(2)6-8-18/h3-4,9-10H,5-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.326 g/mol  logS: -2.89374  SlogP: 1.69002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942528  Sterimol/B1: 1.969  Sterimol/B2: 3.57697  Sterimol/B3: 3.57859
  Sterimol/B4: 8.62419  Sterimol/L: 13.5682 
 
 Surface and Volume Properties
  Accessible surface: 471.894  Positive charged surface: 376.648  Negative charged surface: 91.6376  Volume: 248.625
  Hydrophobic surface: 400.795  Hydrophilic surface: 71.099
 
 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:


MMs01972795
IFLAB-ZINC00071736