MMsINC Database Search


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MMsINC code: MMs01714292

Type: Neutral
Formula: C₁₄H₉Cl₂N₃O

SMILES:

Clc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1C#N

InChI:

InChI=1/C14H9Cl2N3O/c15-10-2-5-11(6-3-10)18-14(20)19-12-4-1-9(8-17)13(16)7-12/h1-7H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7492 kcal/mol

Physical Properties
Molecular Weight: 306.152 g/mol	logS: -5.07156	SlogP: 4.50908	Reactive groups: 0

Topological Properties
Globularity: 0.0183148	Sterimol/B1: 2.12248	Sterimol/B2: 3.138	Sterimol/B3: 4.19354
Sterimol/B4: 4.88673	Sterimol/L: 17.2876

Surface and Volume Properties
Accessible surface: 516.405	Positive charged surface: 214.027	Negative charged surface: 302.378	Volume: 261.625
Hydrophobic surface: 383.111	Hydrophilic surface: 133.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.