MMsINC Database Search


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MMsINC code: MMs03572065

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₄

SMILES:

Clc1ccc(OCC(OCC(=O)C(C#N)c2[nH]c3c(n2)cccc3)=O)cc1C

InChI:

InChI=1/C20H16ClN3O4/c1-12-8-13(6-7-15(12)21)27-11-19(26)28-10-18(25)14(9-22)20-23-16-4-2-3-5-17(16)24-20/h2-8,14H,10-11H2,1H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5562 kcal/mol

Physical Properties
Molecular Weight: 397.818 g/mol	logS: -5.40236	SlogP: 3.3232	Reactive groups: 1

Topological Properties
Globularity: 0.0339879	Sterimol/B1: 3.56724	Sterimol/B2: 4.66354	Sterimol/B3: 4.71239
Sterimol/B4: 5.2878	Sterimol/L: 21.3567

Surface and Volume Properties
Accessible surface: 685.39	Positive charged surface: 347.848	Negative charged surface: 337.542	Volume: 352.25
Hydrophobic surface: 500.337	Hydrophilic surface: 185.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.