MMsINC Database Search


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MMsINC code: MMs01271464

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)COc2cc(CC)c(Cl)cc2)ccc1C#N

InChI:

InChI=1/C17H14Cl2N2O2/c1-2-11-7-14(5-6-15(11)18)23-10-17(22)21-13-4-3-12(9-20)16(19)8-13/h3-8H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9975 kcal/mol

Physical Properties
Molecular Weight: 349.217 g/mol	logS: -5.92689	SlogP: 4.44495	Reactive groups: 0

Topological Properties
Globularity: 0.0166697	Sterimol/B1: 2.35977	Sterimol/B2: 3.39938	Sterimol/B3: 3.50235
Sterimol/B4: 6.20983	Sterimol/L: 19.1366

Surface and Volume Properties
Accessible surface: 602.639	Positive charged surface: 288.698	Negative charged surface: 313.94	Volume: 308.25
Hydrophobic surface: 454.25	Hydrophilic surface: 148.389

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.