MMsINC Database Search


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MMsINC code: MMs00875834

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1ccccc1-c1nc(NCCO)c2c(n1)cccc2

InChI:

InChI=1/C16H14ClN3O/c17-13-7-3-1-5-11(13)16-19-14-8-4-2-6-12(14)15(20-16)18-9-10-21/h1-8,21H,9-10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2532 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -5.45955	SlogP: 3.3544	Reactive groups: 0

Topological Properties
Globularity: 0.0148286	Sterimol/B1: 2.49111	Sterimol/B2: 2.83064	Sterimol/B3: 3.43352
Sterimol/B4: 8.93537	Sterimol/L: 13.664

Surface and Volume Properties
Accessible surface: 514.446	Positive charged surface: 295.995	Negative charged surface: 207.379	Volume: 276.625
Hydrophobic surface: 423.803	Hydrophilic surface: 90.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.