MMsINC Database Search


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MMsINC code: MMs01591314

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(cc(OC)c1OC)\C=C(/C#N)\c1ncccc1

InChI:

InChI=1/C16H13ClN2O2/c1-20-15-9-11(8-13(17)16(15)21-2)7-12(10-18)14-5-3-4-6-19-14/h3-9H,1-2H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8867 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -3.74895	SlogP: 3.81638	Reactive groups: 0

Topological Properties
Globularity: 0.0413007	Sterimol/B1: 2.11902	Sterimol/B2: 2.958	Sterimol/B3: 3.75559
Sterimol/B4: 8.30541	Sterimol/L: 16.1419

Surface and Volume Properties
Accessible surface: 534.946	Positive charged surface: 336.489	Negative charged surface: 198.457	Volume: 279.125
Hydrophobic surface: 456.534	Hydrophilic surface: 78.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.