MMsINC Database Search


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

MMsINC code: MMs01182430

Type: Ionized
Formula: C₁₇H₁₈ClN₄+

SMILES:

Clc1ccccc1Cn1ccnc1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C17H17ClN4/c18-16-6-2-1-5-15(16)13-22-9-8-21-17(22)12-20-11-14-4-3-7-19-10-14/h1-10,20H,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.089 kcal/mol

Physical Properties
Molecular Weight: 313.812 g/mol	logS: -2.44299	SlogP: 3.0426	Reactive groups: 0

Topological Properties
Globularity: 0.10652	Sterimol/B1: 2.44948	Sterimol/B2: 3.26111	Sterimol/B3: 4.40025
Sterimol/B4: 8.71472	Sterimol/L: 15.289

Surface and Volume Properties
Accessible surface: 563.891	Positive charged surface: 372.438	Negative charged surface: 191.452	Volume: 308.875
Hydrophobic surface: 489.514	Hydrophilic surface: 74.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01182428
COMGENEX-ZINC06687872