MMsINC Database Search


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MMsINC code: MMs00648866

Type: Neutral
Formula: C₂₀H₁₄N₂O₅

SMILES:

O(C(=O)c1ccncc1)c1ccc(OC(=O)c2ccncc2)cc1C(=O)C

InChI:

InChI=1/C20H14N2O5/c1-13(23)17-12-16(26-19(24)14-4-8-21-9-5-14)2-3-18(17)27-20(25)15-6-10-22-11-7-15/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.213 kcal/mol

Physical Properties
Molecular Weight: 362.341 g/mol	logS: -3.40899	SlogP: 3.1176	Reactive groups: 0

Topological Properties
Globularity: 0.0500046	Sterimol/B1: 2.31534	Sterimol/B2: 2.71543	Sterimol/B3: 4.61417
Sterimol/B4: 7.24612	Sterimol/L: 19.1151

Surface and Volume Properties
Accessible surface: 619.14	Positive charged surface: 404.909	Negative charged surface: 214.231	Volume: 327.625
Hydrophobic surface: 504.879	Hydrophilic surface: 114.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.