MMsINC Database Search


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MMsINC code: MMs01618306

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1CN(C(=O)c1cc(ccc1)C#N)C

InChI:

InChI=1/C16H12Cl2N2O/c1-20(10-13-5-6-14(17)8-15(13)18)16(21)12-4-2-3-11(7-12)9-19/h2-8H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6521 kcal/mol

Physical Properties
Molecular Weight: 319.191 g/mol	logS: -5.01243	SlogP: 4.40368	Reactive groups: 0

Topological Properties
Globularity: 0.148952	Sterimol/B1: 2.48982	Sterimol/B2: 4.24436	Sterimol/B3: 5.2438
Sterimol/B4: 6.16936	Sterimol/L: 14.6438

Surface and Volume Properties
Accessible surface: 525.518	Positive charged surface: 237.146	Negative charged surface: 288.372	Volume: 286.125
Hydrophobic surface: 411.82	Hydrophilic surface: 113.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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.