MMsINC Database Search


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MMsINC code: MMs00598439

Type: Neutral
Formula: C₁₃H₈ClFN₂O₃

SMILES:

Clc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1F

InChI:

InChI=1/C13H8ClFN2O3/c14-10-7-8(5-6-11(10)15)16-13(18)9-3-1-2-4-12(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)=80.9461 kcal/mol

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

Topological Properties
Globularity: 0.0948701	Sterimol/B1: 2.49143	Sterimol/B2: 3.56662	Sterimol/B3: 4.62895
Sterimol/B4: 6.70568	Sterimol/L: 14.4809

Surface and Volume Properties
Accessible surface: 469.318	Positive charged surface: 178.34	Negative charged surface: 290.978	Volume: 237.625
Hydrophobic surface: 370.641	Hydrophilic surface: 98.677

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.