MMsINC Database Search


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MMsINC code: MMs01513517

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₃

SMILES:

Clc1ccc(NC(=O)\C(=C\c2cc(OC)c(OCC#N)cc2)\C#N)cc1

InChI:

InChI=1/C19H14ClN3O3/c1-25-18-11-13(2-7-17(18)26-9-8-21)10-14(12-22)19(24)23-16-5-3-15(20)4-6-16/h2-7,10-11H,9H2,1H3,(H,23,24)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.299 kcal/mol

Physical Properties
Molecular Weight: 367.792 g/mol	logS: -5.46007	SlogP: 3.79667	Reactive groups: 0

Topological Properties
Globularity: 0.0113829	Sterimol/B1: 2.16464	Sterimol/B2: 2.78377	Sterimol/B3: 3.19435
Sterimol/B4: 7.59271	Sterimol/L: 21.385

Surface and Volume Properties
Accessible surface: 635.511	Positive charged surface: 337.672	Negative charged surface: 297.839	Volume: 331.625
Hydrophobic surface: 437.461	Hydrophilic surface: 198.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.