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CHEMBRIDGE-ZINC00260907

 MMsINC code: MMs00598706
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncncc1
InChI:   InChI=1/C14H17N3O2/c1-18-12-4-3-11(9-13(12)19-2)5-8-16-14-6-7-15-10-17-14/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.32559  SlogP: 2.14837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944968  Sterimol/B1: 2.1385  Sterimol/B2: 3.69138  Sterimol/B3: 4.53849
  Sterimol/B4: 7.31042  Sterimol/L: 16.4435 
 
 Surface and Volume Properties
  Accessible surface: 521.834  Positive charged surface: 414  Negative charged surface: 107.834  Volume: 257.75
  Hydrophobic surface: 404.738  Hydrophilic surface: 117.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.