MMsINC Database Search


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MMsINC code: MMs00152257

Type: Neutral
Formula: C₁₆H₁₁Cl₂FN₂O₂

SMILES:

Clc1cc(N2C(=O)C(Nc3ccc(F)cc3)CC2=O)ccc1Cl

InChI:

InChI=1/C16H11Cl2FN2O2/c17-12-6-5-11(7-13(12)18)21-15(22)8-14(16(21)23)20-10-3-1-9(19)2-4-10/h1-7,14,20H,8H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9253 kcal/mol

Physical Properties
Molecular Weight: 353.18 g/mol	logS: -5.25341	SlogP: 3.8765	Reactive groups: 0

Topological Properties
Globularity: 0.106011	Sterimol/B1: 2.52041	Sterimol/B2: 4.23554	Sterimol/B3: 5.03746
Sterimol/B4: 5.1783	Sterimol/L: 16.1584

Surface and Volume Properties
Accessible surface: 552.272	Positive charged surface: 226.175	Negative charged surface: 326.097	Volume: 288.5
Hydrophobic surface: 471.342	Hydrophilic surface: 80.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.