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ENAMINE-ZINC05067067

 MMsINC code: MMs01581791
Type: Tautomer
Formula: C16H18N4O3
SMILES:   O1c2cc(CN3CCN(CC3)c3ncccn3)c(O)cc2OC1
InChI:   InChI=1/C16H18N4O3/c21-13-9-15-14(22-11-23-15)8-12(13)10-19-4-6-20(7-5-19)16-17-2-1-3-18-16/h1-3,8-9,21H,4-7,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -2.22467  SlogP: 1.4995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838228  Sterimol/B1: 3.27829  Sterimol/B2: 3.53315  Sterimol/B3: 4.15174
  Sterimol/B4: 5.83537  Sterimol/L: 16.9936 
 
 Surface and Volume Properties
  Accessible surface: 540.924  Positive charged surface: 433.072  Negative charged surface: 107.853  Volume: 289.25
  Hydrophobic surface: 410.156  Hydrophilic surface: 130.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs01581790
ENAMINE-ZINC05067067