MMsINC Database Search


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MMsINC code: MMs02689391

Type: Neutral
Formula: C₁₂H₉ClFN₃O

SMILES:

Clc1ccc(nc1)NC(=O)Nc1ccccc1F

InChI:

InChI=1/C12H9ClFN3O/c13-8-5-6-11(15-7-8)17-12(18)16-10-4-2-1-3-9(10)14/h1-7H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.24 kcal/mol

Physical Properties
Molecular Weight: 265.675 g/mol	logS: -3.33444	SlogP: 3.5181	Reactive groups: 0

Topological Properties
Globularity: 0.0118197	Sterimol/B1: 2.17024	Sterimol/B2: 2.5329	Sterimol/B3: 2.91234
Sterimol/B4: 5.46636	Sterimol/L: 15.4286

Surface and Volume Properties
Accessible surface: 459.901	Positive charged surface: 237.628	Negative charged surface: 222.273	Volume: 226.125
Hydrophobic surface: 387.522	Hydrophilic surface: 72.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.