MMsINC Database Search


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MMsINC code: MMs00878041

Type: Neutral
Formula: C₂₀H₁₅ClFN₃O₂

SMILES:

Clc1cc(NC(=O)C=2c3c(n(c4c3cccc4)C)C(=O)N(C=2)C)ccc1F

InChI:

InChI=1/C20H15ClFN3O2/c1-24-10-13(19(26)23-11-7-8-15(22)14(21)9-11)17-12-5-3-4-6-16(12)25(2)18(17)20(24)27/h3-10H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.426 kcal/mol

Physical Properties
Molecular Weight: 383.81 g/mol	logS: -5.19211	SlogP: 4.3952	Reactive groups: 0

Topological Properties
Globularity: 0.017864	Sterimol/B1: 1.969	Sterimol/B2: 2.77305	Sterimol/B3: 3.23366
Sterimol/B4: 10.6444	Sterimol/L: 15.7644

Surface and Volume Properties
Accessible surface: 600.41	Positive charged surface: 322.15	Negative charged surface: 272.755	Volume: 335.125
Hydrophobic surface: 540.087	Hydrophilic surface: 60.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.