MMsINC Database Search


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MMsINC code: MMs02581960

Type: Neutral
Formula: C₁₉H₁₀N₂O₃

SMILES:

O=C1n2c(nc3c2cccc3)-c2c3c1ccc(c3ccc2)C(O)=O

InChI:

InChI=1/C19H10N2O3/c22-18-13-9-8-11(19(23)24)10-4-3-5-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6494 kcal/mol

Physical Properties
Molecular Weight: 314.3 g/mol	logS: -6.74124	SlogP: 3.5566	Reactive groups: 0

Topological Properties
Globularity: 7.59932e-05	Sterimol/B1: 2.09816	Sterimol/B2: 2.12111	Sterimol/B3: 4.93593
Sterimol/B4: 5.09136	Sterimol/L: 16.2857

Surface and Volume Properties
Accessible surface: 499.427	Positive charged surface: 253.254	Negative charged surface: 235.271	Volume: 279.625
Hydrophobic surface: 356.646	Hydrophilic surface: 142.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02581961
OTAVA-ZINC03145708