MMsINC Database Search


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MMsINC code: MMs00877861

Type: Neutral
Formula: C₂₁H₁₅N₃O₅

SMILES:

O1c2c(OC1)cccc2-c1nc2NC(=O)NC(=O)c2c(c1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H15N3O5/c1-27-12-7-5-11(6-8-12)14-9-15(13-3-2-4-16-18(13)29-10-28-16)22-19-17(14)20(25)24-21(26)23-19/h2-9H,10H2,1H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4655 kcal/mol

Physical Properties
Molecular Weight: 389.367 g/mol	logS: -5.81806	SlogP: 3.4282	Reactive groups: 0

Topological Properties
Globularity: 0.027203	Sterimol/B1: 2.5107	Sterimol/B2: 3.88426	Sterimol/B3: 4.48476
Sterimol/B4: 8.5191	Sterimol/L: 17.4812

Surface and Volume Properties
Accessible surface: 604.838	Positive charged surface: 397.485	Negative charged surface: 198.9	Volume: 338.25
Hydrophobic surface: 392.731	Hydrophilic surface: 212.107

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.