MMsINC Database Search


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MMsINC code: MMs00635305

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1nc(nc1-c1cc(OCC)c(OCC)cc1)-c1cccnc1

InChI:

InChI=1/C17H17N3O3/c1-3-21-14-8-7-12(10-15(14)22-4-2)17-19-16(20-23-17)13-6-5-9-18-11-13/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4357 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -5.53461	SlogP: 3.596	Reactive groups: 0

Topological Properties
Globularity: 0.00787617	Sterimol/B1: 2.37789	Sterimol/B2: 2.37908	Sterimol/B3: 2.55167
Sterimol/B4: 9.07019	Sterimol/L: 17.8049

Surface and Volume Properties
Accessible surface: 596.566	Positive charged surface: 408.163	Negative charged surface: 188.403	Volume: 294.875
Hydrophobic surface: 471.025	Hydrophilic surface: 125.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.