MMsINC Database Search


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MMsINC code: MMs02615586

Type: Neutral
Formula: C₁₆H₁₃ClN₂

SMILES:

Clc1ccc(cc1)/C(=C\Nc1cc(ccc1)C)/C#N

InChI:

InChI=1/C16H13ClN2/c1-12-3-2-4-16(9-12)19-11-14(10-18)13-5-7-15(17)8-6-13/h2-9,11,19H,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6658 kcal/mol

Physical Properties
Molecular Weight: 268.747 g/mol	logS: -4.81698	SlogP: 4.625	Reactive groups: 0

Topological Properties
Globularity: 0.0590539	Sterimol/B1: 3.15476	Sterimol/B2: 3.27115	Sterimol/B3: 3.6856
Sterimol/B4: 8.06417	Sterimol/L: 13.9245

Surface and Volume Properties
Accessible surface: 520.337	Positive charged surface: 236.864	Negative charged surface: 283.473	Volume: 264.25
Hydrophobic surface: 443.366	Hydrophilic surface: 76.971

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