MMsINC Database Search


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MMsINC code: MMs02098723

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₄

SMILES:

Clc1ccccc1-c1noc(c1)C(=O)NCc1onc(c1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H16ClN3O4/c1-27-14-8-6-13(7-9-14)18-10-15(28-24-18)12-23-21(26)20-11-19(25-29-20)16-4-2-3-5-17(16)22/h2-11H,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.746 kcal/mol

Physical Properties
Molecular Weight: 409.829 g/mol	logS: -6.47248	SlogP: 4.855	Reactive groups: 0

Topological Properties
Globularity: 0.030349	Sterimol/B1: 2.33958	Sterimol/B2: 2.64295	Sterimol/B3: 4.88539
Sterimol/B4: 7.40592	Sterimol/L: 22.5303

Surface and Volume Properties
Accessible surface: 686.398	Positive charged surface: 361.238	Negative charged surface: 325.16	Volume: 360.5
Hydrophobic surface: 566.982	Hydrophilic surface: 119.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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.