MMsINC Database Search


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MMsINC code: MMs02797898

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

Clc1ccc(Nc2ncccc2C(=O)N2CCCC2)cc1

InChI:

InChI=1/C16H16ClN3O/c17-12-5-7-13(8-6-12)19-15-14(4-3-9-18-15)16(21)20-10-1-2-11-20/h3-9H,1-2,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.567 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -3.38513	SlogP: 3.7146	Reactive groups: 0

Topological Properties
Globularity: 0.0518813	Sterimol/B1: 2.4755	Sterimol/B2: 3.38072	Sterimol/B3: 3.62145
Sterimol/B4: 7.57048	Sterimol/L: 16.2888

Surface and Volume Properties
Accessible surface: 531.8	Positive charged surface: 325.094	Negative charged surface: 206.707	Volume: 281.25
Hydrophobic surface: 483.528	Hydrophilic surface: 48.272

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.