MMsINC Database Search


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MMsINC code: MMs02734617

Type: Neutral
Formula: C₁₅H₁₂Cl₂FN₃O₂

SMILES:

Clc1c(NC(=O)NCC(=O)Nc2cc(F)ccc2)cccc1Cl

InChI:

InChI=1/C15H12Cl2FN3O2/c16-11-5-2-6-12(14(11)17)21-15(23)19-8-13(22)20-10-4-1-3-9(18)7-10/h1-7H,8H2,(H,20,22)(H2,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8571 kcal/mol

Physical Properties
Molecular Weight: 356.184 g/mol	logS: -5.18818	SlogP: 3.8927	Reactive groups: 0

Topological Properties
Globularity: 0.0190583	Sterimol/B1: 2.097	Sterimol/B2: 3.45568	Sterimol/B3: 4.03769
Sterimol/B4: 5.0033	Sterimol/L: 18.9278

Surface and Volume Properties
Accessible surface: 575.598	Positive charged surface: 265.231	Negative charged surface: 310.367	Volume: 292.75
Hydrophobic surface: 470.231	Hydrophilic surface: 105.367

Pharmacophoric Properties
Hydrogen bond donors: 3	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.