MMsINC Database Search


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MMsINC code: MMs00494724

Type: Neutral
Formula: C₁₇H₁₂ClFN₂O₂

SMILES:

Clc1cccc(F)c1\C=C(/C(=O)Nc1ccc(OC)cc1)\C#N

InChI:

InChI=1/C17H12ClFN2O2/c1-23-13-7-5-12(6-8-13)21-17(22)11(10-20)9-14-15(18)3-2-4-16(14)19/h2-9H,1H3,(H,21,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.958 kcal/mol

Physical Properties
Molecular Weight: 330.746 g/mol	logS: -5.3273	SlogP: 4.03338	Reactive groups: 0

Topological Properties
Globularity: 0.014441	Sterimol/B1: 3.07105	Sterimol/B2: 3.14034	Sterimol/B3: 3.37932
Sterimol/B4: 5.54727	Sterimol/L: 18.3773

Surface and Volume Properties
Accessible surface: 544.97	Positive charged surface: 284.137	Negative charged surface: 260.833	Volume: 288.625
Hydrophobic surface: 449.126	Hydrophilic surface: 95.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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.