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MMsINC code: MMs01978337

Type: Ionized
Formula: C₂₀H₁₄N₃O₃-

SMILES:

o1c2ncnc(NCC(=O)[O-])c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.484 kcal/mol

Physical Properties
Molecular Weight: 344.35 g/mol	logS: -7.68314	SlogP: 2.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0666105	Sterimol/B1: 2.56527	Sterimol/B2: 3.36831	Sterimol/B3: 3.56369
Sterimol/B4: 10.0328	Sterimol/L: 16.1748

Surface and Volume Properties
Accessible surface: 571.332	Positive charged surface: 339.659	Negative charged surface: 227.48	Volume: 319.5
Hydrophobic surface: 399.954	Hydrophilic surface: 171.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01978336
IFLAB-ZINC00383023