MMsINC Database Search


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MMsINC code: MMs00497255

Type: Neutral
Formula: C₁₂H₉ClFN₃O

SMILES:

Clc1ccc(nc1)NC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C12H9ClFN3O/c13-8-1-6-11(15-7-8)17-12(18)16-10-4-2-9(14)3-5-10/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)=40.474 kcal/mol

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

Topological Properties
Globularity: 0.0180473	Sterimol/B1: 2.097	Sterimol/B2: 3.23211	Sterimol/B3: 3.28333
Sterimol/B4: 4.45271	Sterimol/L: 15.6705

Surface and Volume Properties
Accessible surface: 462.645	Positive charged surface: 234.673	Negative charged surface: 227.971	Volume: 224.25
Hydrophobic surface: 387.607	Hydrophilic surface: 75.038

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.