MMsINC Database Search


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MMsINC code: MMs00066445

Type: Neutral
Formula: C₂₀H₁₂N₂O₄

SMILES:

OC(=O)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/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)=95.4184 kcal/mol

Physical Properties
Molecular Weight: 344.326 g/mol	logS: -4.86474	SlogP: 3.8464	Reactive groups: 0

Topological Properties
Globularity: 0.000112067	Sterimol/B1: 2.10643	Sterimol/B2: 2.11412	Sterimol/B3: 4.99162
Sterimol/B4: 6.99608	Sterimol/L: 16.2482

Surface and Volume Properties
Accessible surface: 559.742	Positive charged surface: 295.926	Negative charged surface: 252.745	Volume: 309.375
Hydrophobic surface: 348.157	Hydrophilic surface: 211.585

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

MMs00066446
ASINEX-ZINC00057310