MMsINC Database Search


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MMsINC code: MMs01586696

Type: Neutral
Formula: C₁₅H₁₀ClFN₂O₂

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C#N)c(F)cc1

InChI:

InChI=1/C15H10ClFN2O2/c16-11-3-6-13(17)14(7-11)19-15(20)9-21-12-4-1-10(8-18)2-5-12/h1-7H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5143 kcal/mol

Physical Properties
Molecular Weight: 304.708 g/mol	logS: -4.81189	SlogP: 3.36828	Reactive groups: 0

Topological Properties
Globularity: 0.0115341	Sterimol/B1: 2.2295	Sterimol/B2: 3.06733	Sterimol/B3: 3.75171
Sterimol/B4: 5.28585	Sterimol/L: 18.3035

Surface and Volume Properties
Accessible surface: 532.494	Positive charged surface: 243.546	Negative charged surface: 288.948	Volume: 262.375
Hydrophobic surface: 403.132	Hydrophilic surface: 129.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.