MMsINC Database Search


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MMsINC code: MMs02667682

Type: Neutral
Formula: C₁₃H₈ClFN₂O₃

SMILES:

Clc1ccccc1NC(=O)c1cc(F)ccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6287 kcal/mol

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

Topological Properties
Globularity: 0.0970118	Sterimol/B1: 2.39205	Sterimol/B2: 4.6259	Sterimol/B3: 4.63032
Sterimol/B4: 5.84273	Sterimol/L: 14.2265

Surface and Volume Properties
Accessible surface: 467.051	Positive charged surface: 175.881	Negative charged surface: 291.17	Volume: 236.375
Hydrophobic surface: 377.422	Hydrophilic surface: 89.629

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.