MMsINC Database Search


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MMsINC code: MMs01706237

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)C(NC(=O)c1ccc(cc1)C#N)C

InChI:

InChI=1/C16H13ClN2O/c1-11(13-6-8-15(17)9-7-13)19-16(20)14-4-2-12(10-18)3-5-14/h2-9,11H,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3647 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.71134	SlogP: 3.79818	Reactive groups: 0

Topological Properties
Globularity: 0.061715	Sterimol/B1: 2.21231	Sterimol/B2: 2.3094	Sterimol/B3: 4.63955
Sterimol/B4: 6.7967	Sterimol/L: 16.8235

Surface and Volume Properties
Accessible surface: 527.475	Positive charged surface: 240.143	Negative charged surface: 287.332	Volume: 270
Hydrophobic surface: 394.877	Hydrophilic surface: 132.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.