MMsINC Database Search


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MMsINC code: MMs01046525

Type: Neutral
Formula: C₁₅H₁₂ClFN₂O₂

SMILES:

Clc1cc(NC(=O)N2CCOc3c2cccc3)ccc1F

InChI:

InChI=1/C15H12ClFN2O2/c16-11-9-10(5-6-12(11)17)18-15(20)19-7-8-21-14-4-2-1-3-13(14)19/h1-6,9H,7-8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7779 kcal/mol

Physical Properties
Molecular Weight: 306.724 g/mol	logS: -4.37455	SlogP: 3.91	Reactive groups: 0

Topological Properties
Globularity: 0.0216471	Sterimol/B1: 2.58705	Sterimol/B2: 2.82302	Sterimol/B3: 3.30683
Sterimol/B4: 7.43717	Sterimol/L: 14.8765

Surface and Volume Properties
Accessible surface: 498.088	Positive charged surface: 264.723	Negative charged surface: 233.365	Volume: 260.5
Hydrophobic surface: 459.608	Hydrophilic surface: 38.48

Pharmacophoric Properties
Hydrogen bond donors: 1	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.