MMsINC Database Search


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MMsINC code: MMs01401583

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1ccc(cc1)C#N

InChI:

InChI=1/C16H13ClN2O/c17-15-7-3-12(4-8-15)9-10-19-16(20)14-5-1-13(11-18)2-6-14/h1-8H,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.086 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.4456	SlogP: 3.18415	Reactive groups: 0

Topological Properties
Globularity: 0.0454104	Sterimol/B1: 2.42043	Sterimol/B2: 3.45846	Sterimol/B3: 4.30613
Sterimol/B4: 4.81718	Sterimol/L: 19.5959

Surface and Volume Properties
Accessible surface: 536.097	Positive charged surface: 255.034	Negative charged surface: 281.064	Volume: 271.25
Hydrophobic surface: 413.493	Hydrophilic surface: 122.604

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.