MMsINC Database Search


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MMsINC code: MMs01510799

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccccc1C#N

InChI:

InChI=1/C14H10ClN3O2/c15-11-5-6-13(17-8-11)18-14(19)9-20-12-4-2-1-3-10(12)7-16/h1-6,8H,9H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.877 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -3.57003	SlogP: 2.62418	Reactive groups: 0

Topological Properties
Globularity: 0.00349323	Sterimol/B1: 2.25103	Sterimol/B2: 2.49839	Sterimol/B3: 3.51678
Sterimol/B4: 6.08875	Sterimol/L: 17.3862

Surface and Volume Properties
Accessible surface: 521.139	Positive charged surface: 270.361	Negative charged surface: 250.778	Volume: 254.375
Hydrophobic surface: 379.859	Hydrophilic surface: 141.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.