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MMsINC code: MMs01958691

Type: Ionized
Formula: C₂₀H₁₁N₂O₄-

SMILES:

O(CC(=O)[O-])c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C20H12N2O4/c23-17(24)10-26-11-5-6-16-15(9-11)13-7-8-21-18-12-3-1-2-4-14(12)20(25)22(16)19(13)18/h1-9H,10H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2626 kcal/mol

Physical Properties
Molecular Weight: 343.318 g/mol	logS: -5.36889	SlogP: 1.9871	Reactive groups: 0

Topological Properties
Globularity: 0.00684773	Sterimol/B1: 2.95232	Sterimol/B2: 2.95443	Sterimol/B3: 4.23117
Sterimol/B4: 6.41442	Sterimol/L: 17.796

Surface and Volume Properties
Accessible surface: 545.883	Positive charged surface: 273.502	Negative charged surface: 256.077	Volume: 302.625
Hydrophobic surface: 392.705	Hydrophilic surface: 153.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01958690
IBS-ZINC06624569