MMsINC Database Search


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MMsINC code: MMs00071437

Type: Neutral
Formula: C₁₉H₁₂N₂O₄

SMILES:

O=C1N(C(=O)c2c1c(nc1c2cccc1)C)c1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4671 kcal/mol

Physical Properties
Molecular Weight: 332.315 g/mol	logS: -4.62992	SlogP: 3.04202	Reactive groups: 0

Topological Properties
Globularity: 0.00267628	Sterimol/B1: 1.969	Sterimol/B2: 2.10216	Sterimol/B3: 2.51208
Sterimol/B4: 8.64691	Sterimol/L: 17.0571

Surface and Volume Properties
Accessible surface: 535.168	Positive charged surface: 289.347	Negative charged surface: 240.502	Volume: 294.25
Hydrophobic surface: 368.633	Hydrophilic surface: 166.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00071438
ASINEX-ZINC00082310