MMsINC Database Search


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MMsINC code: MMs01431949

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)c1ccc(cc1)C#N

InChI:

InChI=1/C16H12Cl2N2O/c17-14-6-5-12(15(18)9-14)7-8-20-16(21)13-3-1-11(10-19)2-4-13/h1-6,9H,7-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0172 kcal/mol

Physical Properties
Molecular Weight: 319.191 g/mol	logS: -5.17989	SlogP: 3.83755	Reactive groups: 0

Topological Properties
Globularity: 0.046806	Sterimol/B1: 2.83978	Sterimol/B2: 3.1198	Sterimol/B3: 4.70668
Sterimol/B4: 4.94379	Sterimol/L: 19.5961

Surface and Volume Properties
Accessible surface: 554.625	Positive charged surface: 231.719	Negative charged surface: 322.906	Volume: 284.5
Hydrophobic surface: 434.653	Hydrophilic surface: 119.972

Pharmacophoric Properties
Hydrogen bond donors: 1	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.