MMsINC Database Search


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MMsINC code: MMs00003562

Type: Neutral
Formula: C₁₄H₁₁ClN₂

SMILES:

Clc1cc(N)ccc1C(C#N)c1ccccc1

InChI:

InChI=1/C14H11ClN2/c15-14-8-11(17)6-7-12(14)13(9-16)10-4-2-1-3-5-10/h1-8,13H,17H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3251 kcal/mol

Physical Properties
Molecular Weight: 242.709 g/mol	logS: -3.89491	SlogP: 3.57768	Reactive groups: 0

Topological Properties
Globularity: 0.184327	Sterimol/B1: 2.20206	Sterimol/B2: 3.33237	Sterimol/B3: 5.94879
Sterimol/B4: 6.69025	Sterimol/L: 12.3889

Surface and Volume Properties
Accessible surface: 448.648	Positive charged surface: 212.083	Negative charged surface: 236.565	Volume: 230.875
Hydrophobic surface: 321.822	Hydrophilic surface: 126.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.