MMsINC Database Search


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MMsINC code: MMs00978839

Type: Neutral
Formula: C₁₈H₁₅ClF₂N₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2cc(F)c(F)cc2)ccc1

InChI:

InChI=1/C18H15ClF2N2O/c19-12-3-1-4-13(10-12)23-17(11-6-7-14(20)15(21)9-11)22-8-2-5-16(22)18(23)24/h1,3-4,6-7,9-10,16-17H,2,5,8H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7108 kcal/mol

Physical Properties
Molecular Weight: 348.78 g/mol	logS: -5.05297	SlogP: 4.2235	Reactive groups: 0

Topological Properties
Globularity: 0.192711	Sterimol/B1: 2.4228	Sterimol/B2: 3.50805	Sterimol/B3: 4.28032
Sterimol/B4: 9.16523	Sterimol/L: 12.8267

Surface and Volume Properties
Accessible surface: 512.729	Positive charged surface: 259.92	Negative charged surface: 252.81	Volume: 296.875
Hydrophobic surface: 476.152	Hydrophilic surface: 36.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.