MMsINC Database Search


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MMsINC code: MMs02363808

Type: Neutral
Formula: C₁₆H₁₃Cl₃FN₅O₃

SMILES:

Clc1cc(NC(=O)NNC(=O)CNC(=O)Nc2cc(Cl)c(Cl)cc2)ccc1F

InChI:

InChI=1/C16H13Cl3FN5O3/c17-10-3-1-8(5-11(10)18)22-15(27)21-7-14(26)24-25-16(28)23-9-2-4-13(20)12(19)6-9/h1-6H,7H2,(H,24,26)(H2,21,22,27)(H2,23,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9031 kcal/mol

Physical Properties
Molecular Weight: 448.669 g/mol	logS: -6.04818	SlogP: 3.7603	Reactive groups: 0

Topological Properties
Globularity: 0.0152941	Sterimol/B1: 2.22441	Sterimol/B2: 3.82361	Sterimol/B3: 4.28142
Sterimol/B4: 5.72185	Sterimol/L: 22.4155

Surface and Volume Properties
Accessible surface: 680.405	Positive charged surface: 289.963	Negative charged surface: 390.442	Volume: 351.875
Hydrophobic surface: 488.536	Hydrophilic surface: 191.869

Pharmacophoric Properties
Hydrogen bond donors: 5	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.