MMsINC Database Search


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MMsINC code: MMs00974068

Type: Neutral
Formula: C₁₉H₁₂ClF₂N₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2cc(F)ccc2F)c2c(cccc2)C1=O

InChI:

InChI=1/C19H12ClF2N3O/c20-11-5-8-17(23-10-11)25-18(13-3-1-2-4-14(13)19(25)26)24-16-9-12(21)6-7-15(16)22/h1-10,18,24H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7675 kcal/mol

Physical Properties
Molecular Weight: 371.774 g/mol	logS: -5.22018	SlogP: 4.8798	Reactive groups: 0

Topological Properties
Globularity: 0.107549	Sterimol/B1: 3.58408	Sterimol/B2: 3.6994	Sterimol/B3: 4.49952
Sterimol/B4: 7.98753	Sterimol/L: 13.9971

Surface and Volume Properties
Accessible surface: 562.994	Positive charged surface: 255.289	Negative charged surface: 307.706	Volume: 310.875
Hydrophobic surface: 498.264	Hydrophilic surface: 64.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.