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PUBCHEM-ZINC02017782

 MMsINC code: MMs02853503
Type: Neutral
Formula: C22H19N5O
SMILES:   O(c1ccc(cc1)-c1[nH]c2c(c1)cc(cc2)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C22H19N5O/c23-21(24)14-3-8-18(9-4-14)28-17-6-1-13(2-7-17)20-12-16-11-15(22(25)26)5-10-19(16)27-20/h1-12,27H,(H3,23,24)(H3,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.428 g/mol  logS: -6.75843  SlogP: 4.19534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253216  Sterimol/B1: 3.62697  Sterimol/B2: 3.71096  Sterimol/B3: 4.54756
  Sterimol/B4: 5.27159  Sterimol/L: 21.0241 
 
 Surface and Volume Properties
  Accessible surface: 639.084  Positive charged surface: 354.526  Negative charged surface: 279.426  Volume: 355.375
  Hydrophobic surface: 385.934  Hydrophilic surface: 253.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02853504
PUBCHEM-ZINC02017782