MMsINC Database Search


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MMsINC code: MMs01504327

Type: Neutral
Formula: C₁₅H₁₂ClFN₂O₃

SMILES:

Clc1cc(OCC(=O)NNC(=O)c2ccccc2)ccc1F

InChI:

InChI=1/C15H12ClFN2O3/c16-12-8-11(6-7-13(12)17)22-9-14(20)18-19-15(21)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.493 kcal/mol

Physical Properties
Molecular Weight: 322.723 g/mol	logS: -4.68949	SlogP: 2.3191	Reactive groups: 0

Topological Properties
Globularity: 0.00194296	Sterimol/B1: 2.37218	Sterimol/B2: 2.37791	Sterimol/B3: 3.42299
Sterimol/B4: 5.47974	Sterimol/L: 19.0175

Surface and Volume Properties
Accessible surface: 554.066	Positive charged surface: 250.975	Negative charged surface: 303.09	Volume: 276
Hydrophobic surface: 444.394	Hydrophilic surface: 109.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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.