MMsINC Database Search


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MMsINC code: MMs00135182

Type: Neutral
Formula: C₁₂H₉ClFN₃O

SMILES:

Clc1ccc(nc1)NC(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C12H9ClFN3O/c13-8-4-5-11(15-7-8)17-12(18)16-10-3-1-2-9(14)6-10/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)=38.9663 kcal/mol

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

Topological Properties
Globularity: 0.0186902	Sterimol/B1: 2.19724	Sterimol/B2: 2.56957	Sterimol/B3: 3.1241
Sterimol/B4: 5.15996	Sterimol/L: 15.4605

Surface and Volume Properties
Accessible surface: 466.344	Positive charged surface: 236.837	Negative charged surface: 229.507	Volume: 224.625
Hydrophobic surface: 390.733	Hydrophilic surface: 75.611

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.