MMsINC Database Search


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MMsINC code: MMs03309187

Type: Neutral
Formula: C₁₃H₇ClF₂N₂O₃

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1cc(F)c(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6047 kcal/mol

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

Topological Properties
Globularity: 0.0885922	Sterimol/B1: 2.4057	Sterimol/B2: 3.36664	Sterimol/B3: 5.01287
Sterimol/B4: 5.67496	Sterimol/L: 15.7135

Surface and Volume Properties
Accessible surface: 479.948	Positive charged surface: 168.991	Negative charged surface: 310.957	Volume: 238.25
Hydrophobic surface: 382.149	Hydrophilic surface: 97.799

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.