MMsINC Database Search


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MMsINC code: MMs01393901

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccccc1C(NC(=O)c1cc(ccc1)C#N)C

InChI:

InChI=1/C16H13ClN2O/c1-11(14-7-2-3-8-15(14)17)19-16(20)13-6-4-5-12(9-13)10-18/h2-9,11H,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7805 kcal/mol

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

Topological Properties
Globularity: 0.0574619	Sterimol/B1: 2.28367	Sterimol/B2: 2.52776	Sterimol/B3: 4.76774
Sterimol/B4: 6.34166	Sterimol/L: 15.9711

Surface and Volume Properties
Accessible surface: 517.473	Positive charged surface: 236.794	Negative charged surface: 280.679	Volume: 269.75
Hydrophobic surface: 387.675	Hydrophilic surface: 129.798

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.