MMsINC Database Search


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MMsINC code: MMs00612789

Type: Neutral
Formula: C₁₃H₈ClFN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4051 kcal/mol

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

Topological Properties
Globularity: 0.0153017	Sterimol/B1: 2.097	Sterimol/B2: 2.94024	Sterimol/B3: 3.40839
Sterimol/B4: 5.75337	Sterimol/L: 15.9162

Surface and Volume Properties
Accessible surface: 475.083	Positive charged surface: 168.354	Negative charged surface: 306.729	Volume: 238.875
Hydrophobic surface: 359.167	Hydrophilic surface: 115.916

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.