MMsINC Database Search


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MMsINC code: MMs00919724

Type: Neutral
Formula: C₁₇H₁₂ClFN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C17H12ClFN2O2/c18-13-5-3-12(4-6-13)16-9-15(21-23-16)17(22)20-10-11-1-7-14(19)8-2-11/h1-9H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2606 kcal/mol

Physical Properties
Molecular Weight: 330.746 g/mol	logS: -5.52263	SlogP: 4.3305	Reactive groups: 0

Topological Properties
Globularity: 0.0317203	Sterimol/B1: 2.42035	Sterimol/B2: 4.09114	Sterimol/B3: 4.12412
Sterimol/B4: 4.81928	Sterimol/L: 19.7427

Surface and Volume Properties
Accessible surface: 568.635	Positive charged surface: 253.372	Negative charged surface: 315.263	Volume: 290.375
Hydrophobic surface: 482.184	Hydrophilic surface: 86.451

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.