MMsINC Database Search


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MMsINC code: MMs03217415

Type: Neutral
Formula: C₁₄H₁₁ClN₂

SMILES:

Clc1ccc(cc1)C(C#N)c1ccc(N)cc1

InChI:

InChI=1/C14H11ClN2/c15-12-5-1-10(2-6-12)14(9-16)11-3-7-13(17)8-4-11/h1-8,14H,17H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0597 kcal/mol

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

Topological Properties
Globularity: 0.186801	Sterimol/B1: 3.35665	Sterimol/B2: 4.64777	Sterimol/B3: 4.68494
Sterimol/B4: 4.82442	Sterimol/L: 13.4532

Surface and Volume Properties
Accessible surface: 458.715	Positive charged surface: 216.189	Negative charged surface: 242.526	Volume: 231.125
Hydrophobic surface: 330.101	Hydrophilic surface: 128.614

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.