MMsINC Database Search


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MMsINC code: MMs00804401

Type: Neutral
Formula: C₁₃H₇ClF₂N₂O₃

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1cc(F)cc(F)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7319 kcal/mol

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

Topological Properties
Globularity: 0.0274656	Sterimol/B1: 2.39689	Sterimol/B2: 2.49109	Sterimol/B3: 3.48848
Sterimol/B4: 6.72556	Sterimol/L: 15.3869

Surface and Volume Properties
Accessible surface: 481.247	Positive charged surface: 163.868	Negative charged surface: 317.38	Volume: 239.25
Hydrophobic surface: 383.065	Hydrophilic surface: 98.182

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.