MMsINC Database Search


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MMsINC code: MMs01901970

Type: Neutral
Formula: C₂₂H₁₉N₅O₂

SMILES:

O(C)c1cc(ccc1OC)\C=N\Nc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C22H19N5O2/c1-28-19-10-9-15(12-20(19)29-2)13-24-27-22-17-7-3-4-8-18(17)25-21(26-22)16-6-5-11-23-14-16/h3-14H,1-2H3,(H,25,26,27)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.343 kcal/mol

Physical Properties
Molecular Weight: 385.427 g/mol	logS: -5.59599	SlogP: 4.155	Reactive groups: 0

Topological Properties
Globularity: 0.00343077	Sterimol/B1: 2.37451	Sterimol/B2: 2.39114	Sterimol/B3: 4.90261
Sterimol/B4: 9.1706	Sterimol/L: 16.955

Surface and Volume Properties
Accessible surface: 678.065	Positive charged surface: 468.112	Negative charged surface: 198.882	Volume: 370.375
Hydrophobic surface: 573.056	Hydrophilic surface: 105.009

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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Ions/Tautomers related molecules: no related molecules available.