MMsINC Database Search


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MMsINC code: MMs03345366

Type: Neutral
Formula: C₁₃H₈ClFN₂O₃

SMILES:

Clc1cc(C(=O)Nc2ccccc2F)c([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3379 kcal/mol

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

Topological Properties
Globularity: 0.0911918	Sterimol/B1: 2.4129	Sterimol/B2: 4.77531	Sterimol/B3: 5.04744
Sterimol/B4: 5.42999	Sterimol/L: 14.2339

Surface and Volume Properties
Accessible surface: 471.939	Positive charged surface: 178.229	Negative charged surface: 293.71	Volume: 235.25
Hydrophobic surface: 377.008	Hydrophilic surface: 94.931

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.