MMsINC Database Search


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MMsINC code: MMs00259677

Type: Ionized
Formula: C₁₉H₁₁N₂O₄-

SMILES:

O=C1N(C(=O)c2c1c(nc1c2cccc1)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H12N2O4/c1-10-15-16(13-7-2-3-8-14(13)20-10)18(23)21(17(15)22)12-6-4-5-11(9-12)19(24)25/h2-9H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3735 kcal/mol

Physical Properties
Molecular Weight: 331.307 g/mol	logS: -4.89037	SlogP: 1.70732	Reactive groups: 0

Topological Properties
Globularity: 0.00520268	Sterimol/B1: 2.08944	Sterimol/B2: 2.40656	Sterimol/B3: 2.47244
Sterimol/B4: 8.2803	Sterimol/L: 16.7718

Surface and Volume Properties
Accessible surface: 535.712	Positive charged surface: 262.625	Negative charged surface: 267.336	Volume: 293.25
Hydrophobic surface: 373.057	Hydrophilic surface: 162.655

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:

MMs00259676
ASINEX-ZINC01902314