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MMsINC code: MMs00077980

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

OC(=O)C(Nc1nc(nc2c1cccc2)-c1ccccc1)CO

InChI:

InChI=1/C17H15N3O3/c21-10-14(17(22)23)19-16-12-8-4-5-9-13(12)18-15(20-16)11-6-2-1-3-7-11/h1-9,14,21H,10H2,(H,22,23)(H,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2421 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.7211	SlogP: 2.1542	Reactive groups: 0

Topological Properties
Globularity: 0.0542412	Sterimol/B1: 3.224	Sterimol/B2: 3.97779	Sterimol/B3: 4.19233
Sterimol/B4: 8.46806	Sterimol/L: 14.0694

Surface and Volume Properties
Accessible surface: 545.913	Positive charged surface: 309.176	Negative charged surface: 225.666	Volume: 287.125
Hydrophobic surface: 387.913	Hydrophilic surface: 158

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00077981
ASINEX-ZINC00119377