MMsINC Database Search


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

MMsINC code: MMs01015713

Type: Neutral
Formula: C₁₅H₁₅ClN₃+

SMILES:

Clc1cc(ccc1)CNc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C15H14ClN3/c1-19-14-8-3-2-7-13(14)18-15(19)17-10-11-5-4-6-12(16)9-11/h2-9H,10H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.78002 kcal/mol

Physical Properties
Molecular Weight: 272.759 g/mol	logS: -4.57459	SlogP: 3.8835	Reactive groups: 0

Topological Properties
Globularity: 0.0649897	Sterimol/B1: 2.09924	Sterimol/B2: 3.40375	Sterimol/B3: 4.96622
Sterimol/B4: 6.78664	Sterimol/L: 15.8297

Surface and Volume Properties
Accessible surface: 512.033	Positive charged surface: 302.857	Negative charged surface: 209.176	Volume: 265.5
Hydrophobic surface: 435.838	Hydrophilic surface: 76.195

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

MMs01015714
CHEMDIV-ZINC06752524