MMsINC Database Search


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MMsINC code: MMs01495002

Type: Neutral
Formula: C₁₂H₁₀ClFN₂O₂

SMILES:

Clc1cc(F)c(NC(=O)c2c(noc2C)C)cc1

InChI:

InChI=1/C12H10ClFN2O2/c1-6-11(7(2)18-16-6)12(17)15-10-4-3-8(13)5-9(10)14/h3-5H,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0755 kcal/mol

Physical Properties
Molecular Weight: 268.675 g/mol	logS: -3.65727	SlogP: 3.33624	Reactive groups: 0

Topological Properties
Globularity: 0.0999335	Sterimol/B1: 2.0284	Sterimol/B2: 2.65815	Sterimol/B3: 4.11484
Sterimol/B4: 7.06863	Sterimol/L: 14.1561

Surface and Volume Properties
Accessible surface: 466.424	Positive charged surface: 201.228	Negative charged surface: 265.196	Volume: 226.25
Hydrophobic surface: 408.238	Hydrophilic surface: 58.186

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.