MMsINC Database Search


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MMsINC code: MMs03342362

Type: Neutral
Formula: C₁₇H₁₅Cl₂FN₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N\N=C(/C)\c1ccc(F)cc1)C

InChI:

InChI=1/C17H15Cl2FN2O2/c1-10(12-3-6-14(20)7-4-12)21-22-17(23)11(2)24-16-8-5-13(18)9-15(16)19/h3-9,11H,1-2H3,(H,22,23)/b21-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.417 kcal/mol

Physical Properties
Molecular Weight: 369.223 g/mol	logS: -6.0119	SlogP: 4.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0290298	Sterimol/B1: 2.37705	Sterimol/B2: 2.98899	Sterimol/B3: 5.11861
Sterimol/B4: 6.32008	Sterimol/L: 19.8147

Surface and Volume Properties
Accessible surface: 613.038	Positive charged surface: 263.05	Negative charged surface: 349.988	Volume: 318
Hydrophobic surface: 535.919	Hydrophilic surface: 77.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.