MMsINC Database Search


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MMsINC code: MMs00648523

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(C(=O)c1ccc(OC)cc1)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C22H17N3O3/c1-27-17-10-6-15(7-11-17)22(26)28-18-12-8-16(9-13-18)25-21-19-4-2-3-5-20(19)23-14-24-21/h2-14H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.212 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -6.23044	SlogP: 4.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0283654	Sterimol/B1: 2.74144	Sterimol/B2: 4.37544	Sterimol/B3: 4.50491
Sterimol/B4: 4.52359	Sterimol/L: 22.4668

Surface and Volume Properties
Accessible surface: 649.8	Positive charged surface: 403.974	Negative charged surface: 240.819	Volume: 348.625
Hydrophobic surface: 533.92	Hydrophilic surface: 115.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.