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MMsINC code: MMs01326479

Type: Neutral
Formula: C₁₈H₁₃ClF₂N₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)\C(=C\c1ccccc1OC(F)F)\C#N

InChI:

InChI=1/C18H13ClF2N2O2/c19-15-7-5-12(6-8-15)11-23-17(24)14(10-22)9-13-3-1-2-4-16(13)25-18(20)21/h1-9,18H,11H2,(H,23,24)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0113 kcal/mol

Physical Properties
Molecular Weight: 362.763 g/mol	logS: -5.06023	SlogP: 4.85108	Reactive groups: 0

Topological Properties
Globularity: 0.0446148	Sterimol/B1: 2.56026	Sterimol/B2: 3.40745	Sterimol/B3: 3.99463
Sterimol/B4: 7.19816	Sterimol/L: 18.1484

Surface and Volume Properties
Accessible surface: 600.781	Positive charged surface: 272.261	Negative charged surface: 328.52	Volume: 314
Hydrophobic surface: 418.114	Hydrophilic surface: 182.667

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.