MMsINC Database Search


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

MMsINC code: MMs00805825

Type: Ionized
Formula: C₁₁H₁₇ClN₃O₂+

SMILES:

Clc1ccc(nc1)NC(=O)C[NH2+]C(CO)(C)C

InChI:

InChI=1/C11H16ClN3O2/c1-11(2,7-16)14-6-10(17)15-9-4-3-8(12)5-13-9/h3-5,14,16H,6-7H2,1-2H3,(H,13,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3999 kcal/mol

Physical Properties
Molecular Weight: 258.729 g/mol	logS: -1.56881	SlogP: 0.0078	Reactive groups: 0

Topological Properties
Globularity: 0.0477378	Sterimol/B1: 2.38902	Sterimol/B2: 2.77786	Sterimol/B3: 4.91557
Sterimol/B4: 4.96994	Sterimol/L: 16.833

Surface and Volume Properties
Accessible surface: 498.543	Positive charged surface: 319.405	Negative charged surface: 179.138	Volume: 244.75
Hydrophobic surface: 336.564	Hydrophilic surface: 161.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00805824
CHEMBRIDGE-ZINC04867457