MMsINC Database Search


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MMsINC code: MMs01511570

Type: Neutral
Formula: C₁₃H₇Cl₂FN₂O₃

SMILES:

Clc1cc(C(=O)Nc2ccc(Cl)cc2F)c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H7Cl2FN2O3/c14-7-2-4-12(18(20)21)9(5-7)13(19)17-11-3-1-8(15)6-10(11)16/h1-6H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9728 kcal/mol

Physical Properties
Molecular Weight: 329.114 g/mol	logS: -5.90866	SlogP: 4.293	Reactive groups: 0

Topological Properties
Globularity: 0.0890145	Sterimol/B1: 2.4154	Sterimol/B2: 4.7972	Sterimol/B3: 5.04386
Sterimol/B4: 5.40155	Sterimol/L: 15.4418

Surface and Volume Properties
Accessible surface: 498.528	Positive charged surface: 158.045	Negative charged surface: 340.482	Volume: 251.375
Hydrophobic surface: 402.432	Hydrophilic surface: 96.096

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.