MMsINC Database Search


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MMsINC code: MMs00968587

Type: Neutral
Formula: C₁₉H₁₅ClF₂N₂

SMILES:

Clc1cc2nc3c(CCCC3)c(Nc3ccc(F)cc3F)c2cc1

InChI:

InChI=1/C19H15ClF2N2/c20-11-5-7-14-18(9-11)23-16-4-2-1-3-13(16)19(14)24-17-8-6-12(21)10-15(17)22/h5-10H,1-4H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2833 kcal/mol

Physical Properties
Molecular Weight: 344.792 g/mol	logS: -6.0068	SlogP: 5.78874	Reactive groups: 0

Topological Properties
Globularity: 0.18303	Sterimol/B1: 2.5516	Sterimol/B2: 4.52894	Sterimol/B3: 5.57103
Sterimol/B4: 8.92875	Sterimol/L: 12.571

Surface and Volume Properties
Accessible surface: 539.753	Positive charged surface: 277.396	Negative charged surface: 259.533	Volume: 303.5
Hydrophobic surface: 512.143	Hydrophilic surface: 27.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.