MMsINC Database Search


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MMsINC code: MMs01227811

Type: Neutral
Formula: C₁₃H₈ClFN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C13H8ClFN2O3/c14-12-6-5-10(17(19)20)7-11(12)13(18)16-9-3-1-8(15)2-4-9/h1-7H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3901 kcal/mol

Physical Properties
Molecular Weight: 294.669 g/mol	logS: -5.17437	SlogP: 3.6396	Reactive groups: 0

Topological Properties
Globularity: 0.0188804	Sterimol/B1: 2.14477	Sterimol/B2: 3.23111	Sterimol/B3: 4.46249
Sterimol/B4: 5.69569	Sterimol/L: 14.8737

Surface and Volume Properties
Accessible surface: 469.4	Positive charged surface: 174.641	Negative charged surface: 294.758	Volume: 236.375
Hydrophobic surface: 359.379	Hydrophilic surface: 110.021

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.