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PUBCHEM-ZINC05831520

 MMsINC code: MMs03405855
Type: Neutral
Formula: C20H20N4O
SMILES:   o1c(ccc1-c1ccc(\N=C(/N)\C)cc1)-c1ccc(\N=C(\N)/C)cc1
InChI:   InChI=1/C20H20N4O/c1-13(21)23-17-7-3-15(4-8-17)19-11-12-20(25-19)16-5-9-18(10-6-16)24-14(2)22/h3-12H,1-2H3,(H2,21,23)(H2,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.407 g/mol  logS: -6.59431  SlogP: 4.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179054  Sterimol/B1: 2.42036  Sterimol/B2: 3.08871  Sterimol/B3: 3.31013
  Sterimol/B4: 6.88489  Sterimol/L: 20.6757 
 
 Surface and Volume Properties
  Accessible surface: 629.246  Positive charged surface: 397.24  Negative charged surface: 232.007  Volume: 333.375
  Hydrophobic surface: 502.883  Hydrophilic surface: 126.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.