MMsINC Database Search


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

MMsINC code: MMs02400093

Type: Ionized
Formula: C₁₆H₁₇ClN₃O+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCC[NH3+])c2cc1

InChI:

InChI=1/C16H16ClN3O/c1-21-11-3-5-14-13(9-11)16(19-7-6-18)12-4-2-10(17)8-15(12)20-14/h2-5,8-9H,6-7,18H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8714 kcal/mol

Physical Properties
Molecular Weight: 302.785 g/mol	logS: -4.0682	SlogP: 2.7038	Reactive groups: 0

Topological Properties
Globularity: 0.0487513	Sterimol/B1: 2.85137	Sterimol/B2: 2.91553	Sterimol/B3: 6.39255
Sterimol/B4: 6.73071	Sterimol/L: 14.4667

Surface and Volume Properties
Accessible surface: 551.769	Positive charged surface: 366.147	Negative charged surface: 175.651	Volume: 285.875
Hydrophobic surface: 414.439	Hydrophilic surface: 137.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02400092
NCID-ZINC04748021