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ASINEX-ZINC00278957

 MMsINC code: MMs00106728
Type: Tautomer
Formula: C15H18N4
SMILES:   n1ccccc1CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C15H18N4/c1-3-7-16-14(5-1)13-18-9-11-19(12-10-18)15-6-2-4-8-17-15/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.337 g/mol  logS: -1.07482  SlogP: 2.0652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812808  Sterimol/B1: 2.37817  Sterimol/B2: 3.91511  Sterimol/B3: 4.62459
  Sterimol/B4: 4.85369  Sterimol/L: 15.3574 
 
 Surface and Volume Properties
  Accessible surface: 504.437  Positive charged surface: 381.98  Negative charged surface: 122.458  Volume: 259
  Hydrophobic surface: 467.924  Hydrophilic surface: 36.513
 
 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:


MMs00106727
ASINEX-ZINC00278957