MMsINC Database Search


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MMsINC code: MMs00024243

Type: Neutral
Formula: C₂₀H₁₂N₂O₄

SMILES:

OC(=O)c1c2c(ncc1-c1cnc3c(cccc3)c1C(O)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6615 kcal/mol

Physical Properties
Molecular Weight: 344.326 g/mol	logS: -4.92714	SlogP: 3.8464	Reactive groups: 0

Topological Properties
Globularity: 0.0977058	Sterimol/B1: 3.15347	Sterimol/B2: 4.34759	Sterimol/B3: 4.34817
Sterimol/B4: 5.26963	Sterimol/L: 16.3853

Surface and Volume Properties
Accessible surface: 543.605	Positive charged surface: 297.348	Negative charged surface: 236.407	Volume: 305.625
Hydrophobic surface: 362.512	Hydrophilic surface: 181.093

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00024244
ALFAAESAR-ZINC03079892