MMsINC Database Search


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MMsINC code: MMs01723974

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₂

SMILES:

Clc1n(nc(C)c1\C=C\C(=O)c1ccc(O)cc1)-c1ccccc1

InChI:

InChI=1/C19H15ClN2O2/c1-13-17(11-12-18(24)14-7-9-16(23)10-8-14)19(20)22(21-13)15-5-3-2-4-6-15/h2-12,23H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.611 kcal/mol

Physical Properties
Molecular Weight: 338.794 g/mol	logS: -5.11441	SlogP: 4.43582	Reactive groups: 1

Topological Properties
Globularity: 0.0544935	Sterimol/B1: 2.16425	Sterimol/B2: 2.60644	Sterimol/B3: 4.11988
Sterimol/B4: 8.29896	Sterimol/L: 16.9144

Surface and Volume Properties
Accessible surface: 584.115	Positive charged surface: 290.928	Negative charged surface: 293.186	Volume: 314.125
Hydrophobic surface: 484.266	Hydrophilic surface: 99.849

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.