MMsINC Database Search


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MMsINC code: MMs00152258

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9884 kcal/mol

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

Topological Properties
Globularity: 0.120177	Sterimol/B1: 3.65665	Sterimol/B2: 4.17343	Sterimol/B3: 4.50165
Sterimol/B4: 4.82462	Sterimol/L: 16.194

Surface and Volume Properties
Accessible surface: 546.516	Positive charged surface: 222.257	Negative charged surface: 324.259	Volume: 288.25
Hydrophobic surface: 467.784	Hydrophilic surface: 78.732

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.