MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00239716

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

Clc1ccccc1Nc1ncccc1C(=O)N1CCCC1

InChI:

InChI=1/C16H16ClN3O/c17-13-7-1-2-8-14(13)19-15-12(6-5-9-18-15)16(21)20-10-3-4-11-20/h1-2,5-9H,3-4,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0773 kcal/mol

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

Topological Properties
Globularity: 0.0546801	Sterimol/B1: 2.74294	Sterimol/B2: 4.12124	Sterimol/B3: 5.2534
Sterimol/B4: 5.42231	Sterimol/L: 15.1158

Surface and Volume Properties
Accessible surface: 518.004	Positive charged surface: 329.487	Negative charged surface: 188.516	Volume: 281.875
Hydrophobic surface: 481.055	Hydrophilic surface: 36.949

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.