MMsINC Database Search


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

MMsINC code: MMs00756750

Type: Neutral
Formula: C₁₂H₁₆ClN₃O₃

SMILES:

Clc1cccc([N+](=O)[O-])c1N1CCN(CC1)CCO

InChI:

InChI=1/C12H16ClN3O3/c13-10-2-1-3-11(16(18)19)12(10)15-6-4-14(5-7-15)8-9-17/h1-3,17H,4-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.634 kcal/mol

Physical Properties
Molecular Weight: 285.731 g/mol	logS: -2.681	SlogP: 1.3625	Reactive groups: 0

Topological Properties
Globularity: 0.108634	Sterimol/B1: 3.33755	Sterimol/B2: 3.63838	Sterimol/B3: 4.00712
Sterimol/B4: 5.82547	Sterimol/L: 14.01

Surface and Volume Properties
Accessible surface: 475.048	Positive charged surface: 296.469	Negative charged surface: 178.578	Volume: 248.625
Hydrophobic surface: 347.357	Hydrophilic surface: 127.691

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

MMs00756751
CHEMBRIDGE-ZINC03894077