MMsINC Database Search


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MMsINC code: MMs00617873

Type: Neutral
Formula: C₁₂H₁₆ClN₃O

SMILES:

Clc1ccc(nc1)NC(=O)NC1CCCCC1

InChI:

InChI=1/C12H16ClN3O/c13-9-6-7-11(14-8-9)16-12(17)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.93018 kcal/mol

Physical Properties
Molecular Weight: 253.733 g/mol	logS: -2.68674	SlogP: 3.1892	Reactive groups: 0

Topological Properties
Globularity: 0.048415	Sterimol/B1: 2.98938	Sterimol/B2: 3.13265	Sterimol/B3: 3.5358
Sterimol/B4: 4.40118	Sterimol/L: 15.9461

Surface and Volume Properties
Accessible surface: 479.93	Positive charged surface: 319.879	Negative charged surface: 160.051	Volume: 235.125
Hydrophobic surface: 406.909	Hydrophilic surface: 73.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.