MMsINC Database Search


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MMsINC code: MMs00846747

Type: Neutral
Formula: C₂₀H₁₁N₃O₃

SMILES:

o1c2c(nc1-c1ccc(N3C(=O)c4c(cncc4)C3=O)cc1)cccc2

InChI:

InChI=1/C20H11N3O3/c24-19-14-9-10-21-11-15(14)20(25)23(19)13-7-5-12(6-8-13)18-22-16-3-1-2-4-17(16)26-18/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.233 kcal/mol

Physical Properties
Molecular Weight: 341.326 g/mol	logS: -5.81612	SlogP: 3.6904	Reactive groups: 0

Topological Properties
Globularity: 2.74271e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10446	Sterimol/B3: 3.2448
Sterimol/B4: 4.80472	Sterimol/L: 19.5619

Surface and Volume Properties
Accessible surface: 569.935	Positive charged surface: 327.773	Negative charged surface: 242.161	Volume: 305.25
Hydrophobic surface: 444.758	Hydrophilic surface: 125.177

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