MMsINC Database Search


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MMsINC code: MMs02597131

Type: Neutral
Formula: C₁₅H₁₄ClFN₂O

SMILES:

Clc1cc(C)c(NC(=O)CNc2ccc(F)cc2)cc1

InChI:

InChI=1/C15H14ClFN2O/c1-10-8-11(16)2-7-14(10)19-15(20)9-18-13-5-3-12(17)4-6-13/h2-8,18H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8815 kcal/mol

Physical Properties
Molecular Weight: 292.741 g/mol	logS: -4.36751	SlogP: 3.83812	Reactive groups: 0

Topological Properties
Globularity: 0.0132179	Sterimol/B1: 2.02862	Sterimol/B2: 2.1653	Sterimol/B3: 3.00257
Sterimol/B4: 6.72985	Sterimol/L: 17.7585

Surface and Volume Properties
Accessible surface: 520.54	Positive charged surface: 261.975	Negative charged surface: 258.565	Volume: 266.5
Hydrophobic surface: 468.237	Hydrophilic surface: 52.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.