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MMsINC code: MMs01946671

Type: Neutral
Formula: C₁₆H₁₂ClFN₄O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CNC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C16H12ClFN4O2/c17-11-3-1-10(2-4-11)15-21-14(24-22-15)9-19-16(23)20-13-7-5-12(18)6-8-13/h1-8H,9H2,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3248 kcal/mol

Physical Properties
Molecular Weight: 346.749 g/mol	logS: -6.02421	SlogP: 4.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0432871	Sterimol/B1: 2.6302	Sterimol/B2: 3.56753	Sterimol/B3: 3.86533
Sterimol/B4: 5.11358	Sterimol/L: 20.7278

Surface and Volume Properties
Accessible surface: 580.665	Positive charged surface: 278.001	Negative charged surface: 302.664	Volume: 294.375
Hydrophobic surface: 459.925	Hydrophilic surface: 120.74

Pharmacophoric Properties
Hydrogen bond donors: 2	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.