MMsINC Database Search


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MMsINC code: MMs00772165

Type: Neutral
Formula: C₁₃H₇ClF₂N₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C13H7ClF2N2O3/c14-10-3-2-8(18(20)21)6-9(10)13(19)17-7-1-4-11(15)12(16)5-7/h1-6H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6787 kcal/mol

Physical Properties
Molecular Weight: 312.659 g/mol	logS: -5.46935	SlogP: 3.7787	Reactive groups: 0

Topological Properties
Globularity: 0.0193136	Sterimol/B1: 2.14722	Sterimol/B2: 3.25225	Sterimol/B3: 4.43544
Sterimol/B4: 5.72404	Sterimol/L: 14.8648

Surface and Volume Properties
Accessible surface: 475.359	Positive charged surface: 164.844	Negative charged surface: 310.515	Volume: 238.5
Hydrophobic surface: 365.542	Hydrophilic surface: 109.817

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.