MMsINC Database Search


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MMsINC code: MMs01810671

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1nc(nc1-c1ccccc1OCC)-c1cc2c(nc1OC)cccc2

InChI:

InChI=1/C20H17N3O3/c1-3-25-17-11-7-5-9-14(17)20-22-18(23-26-20)15-12-13-8-4-6-10-16(13)21-19(15)24-2/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.562 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -7.36534	SlogP: 4.3591	Reactive groups: 0

Topological Properties
Globularity: 0.00549993	Sterimol/B1: 1.99373	Sterimol/B2: 2.37914	Sterimol/B3: 2.38046
Sterimol/B4: 9.09725	Sterimol/L: 17.1861

Surface and Volume Properties
Accessible surface: 616.64	Positive charged surface: 401.805	Negative charged surface: 209.161	Volume: 331.375
Hydrophobic surface: 521.362	Hydrophilic surface: 95.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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.