MMsINC Database Search


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MMsINC code: MMs00047973

Type: Neutral
Formula: C₁₅H₉Cl₂FN₂O₂

SMILES:

Clc1cccc(F)c1CN1C(=O)c2c(cc(nc2Cl)C)C1=O

InChI:

InChI=1/C15H9Cl2FN2O2/c1-7-5-8-12(13(17)19-7)15(22)20(14(8)21)6-9-10(16)3-2-4-11(9)18/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5076 kcal/mol

Physical Properties
Molecular Weight: 339.153 g/mol	logS: -4.8327	SlogP: 3.89852	Reactive groups: 0

Topological Properties
Globularity: 0.109691	Sterimol/B1: 2.97901	Sterimol/B2: 3.33881	Sterimol/B3: 4.70135
Sterimol/B4: 6.30904	Sterimol/L: 14.2005

Surface and Volume Properties
Accessible surface: 505.811	Positive charged surface: 232.323	Negative charged surface: 273.488	Volume: 273.75
Hydrophobic surface: 424.558	Hydrophilic surface: 81.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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.