MMsINC Database Search


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MMsINC code: MMs00405825

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

o1cccc1C(=O)Nc1cc2nc([nH]c2cc1)CN1CCOCC1

InChI:

InChI=1/C17H18N4O3/c22-17(15-2-1-7-24-15)18-12-3-4-13-14(10-12)20-16(19-13)11-21-5-8-23-9-6-21/h1-4,7,10H,5-6,8-9,11H2,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.728 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.52089	SlogP: 2.5068	Reactive groups: 0

Topological Properties
Globularity: 0.0464583	Sterimol/B1: 2.79516	Sterimol/B2: 3.333	Sterimol/B3: 3.96177
Sterimol/B4: 7.07622	Sterimol/L: 18.6736

Surface and Volume Properties
Accessible surface: 585.238	Positive charged surface: 399.916	Negative charged surface: 185.322	Volume: 302.25
Hydrophobic surface: 471.756	Hydrophilic surface: 113.482

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00405826
ASINEX-ZINC04937141