MMsINC Database Search


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MMsINC code: MMs01450913

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O₂

SMILES:

Clc1cc(F)ccc1NC(=O)C(Oc1ccccc1C#N)C

InChI:

InChI=1/C16H12ClFN2O2/c1-10(22-15-5-3-2-4-11(15)9-19)16(21)20-14-7-6-12(18)8-13(14)17/h2-8,10H,1H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3983 kcal/mol

Physical Properties
Molecular Weight: 318.735 g/mol	logS: -5.1391	SlogP: 3.75678	Reactive groups: 0

Topological Properties
Globularity: 0.0473489	Sterimol/B1: 2.50076	Sterimol/B2: 2.92863	Sterimol/B3: 4.31732
Sterimol/B4: 7.12371	Sterimol/L: 16.2774

Surface and Volume Properties
Accessible surface: 539.504	Positive charged surface: 247.366	Negative charged surface: 292.138	Volume: 281.625
Hydrophobic surface: 411.282	Hydrophilic surface: 128.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.