MMsINC Database Search


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MMsINC code: MMs01386831

Type: Neutral
Formula: C₁₅H₁₀ClFN₂O₂

SMILES:

Clc1cc(OCC(=O)Nc2ccccc2C#N)ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7857 kcal/mol

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

Topological Properties
Globularity: 0.0109177	Sterimol/B1: 2.69779	Sterimol/B2: 2.72027	Sterimol/B3: 3.37193
Sterimol/B4: 6.26255	Sterimol/L: 16.5986

Surface and Volume Properties
Accessible surface: 527.871	Positive charged surface: 238.682	Negative charged surface: 289.189	Volume: 261.125
Hydrophobic surface: 410.08	Hydrophilic surface: 117.791

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.