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MMsINC code: MMs00077979

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

OCC(Nc1nc(nc2c1cccc2)-c1ccccc1)C(=O)[O-]

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)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4084 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -4.98155	SlogP: 0.8195	Reactive groups: 0

Topological Properties
Globularity: 0.0458334	Sterimol/B1: 3.41604	Sterimol/B2: 4.2044	Sterimol/B3: 4.35181
Sterimol/B4: 8.04635	Sterimol/L: 13.7312

Surface and Volume Properties
Accessible surface: 537.19	Positive charged surface: 280.263	Negative charged surface: 245.902	Volume: 284.25
Hydrophobic surface: 393.393	Hydrophilic surface: 143.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00077978
ASINEX-ZINC00119374