MMsINC Database Search


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MMsINC code: MMs03072234

Type: Neutral
Formula: C₁₇H₁₀ClF₂NO₂

SMILES:

Clc1c2c(nc(cc2C(O)=O)-c2cc(F)ccc2F)c(cc1)C

InChI:

InChI=1/C17H10ClF2NO2/c1-8-2-4-12(18)15-11(17(22)23)7-14(21-16(8)15)10-6-9(19)3-5-13(10)20/h2-7H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2693 kcal/mol

Physical Properties
Molecular Weight: 333.721 g/mol	logS: -5.82272	SlogP: 4.84002	Reactive groups: 0

Topological Properties
Globularity: 0.0152932	Sterimol/B1: 2.17038	Sterimol/B2: 2.71434	Sterimol/B3: 2.8589
Sterimol/B4: 9.34756	Sterimol/L: 14.2151

Surface and Volume Properties
Accessible surface: 502.358	Positive charged surface: 227.063	Negative charged surface: 265.017	Volume: 276.5
Hydrophobic surface: 407.121	Hydrophilic surface: 95.237

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03072235
PUBCHEM-ZINC03757654