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ENAMINE-ZINC06584786

 MMsINC code: MMs01677815
Type: Neutral
Formula: C19H16N4
SMILES:   [nH]1c2c(nc1-c1ccc(nc1)NCc1ccccc1)cccc2
InChI:   InChI=1/C19H16N4/c1-2-6-14(7-3-1)12-20-18-11-10-15(13-21-18)19-22-16-8-4-5-9-17(16)23-19/h1-11,13H,12H2,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.10772  SlogP: 4.5034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024542  Sterimol/B1: 3.47811  Sterimol/B2: 3.61716  Sterimol/B3: 3.61852
  Sterimol/B4: 4.42345  Sterimol/L: 20.0316 
 
 Surface and Volume Properties
  Accessible surface: 578.206  Positive charged surface: 345.431  Negative charged surface: 232.774  Volume: 300.375
  Hydrophobic surface: 496.651  Hydrophilic surface: 81.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01677816
ENAMINE-ZINC06584786