MMsINC Database Search


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

MMsINC code: MMs01582527

Type: Neutral
Formula: C₁₅H₁₄ClN₄+

SMILES:

Clc1cc(ccc1)/C(=N\Nc1[nH+]c2c([nH]1)cccc2)/C

InChI:

InChI=1/C15H13ClN4/c1-10(11-5-4-6-12(16)9-11)19-20-15-17-13-7-2-3-8-14(13)18-15/h2-9H,1H3,(H2,17,18,20)/p+1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8915 kcal/mol

Physical Properties
Molecular Weight: 285.758 g/mol	logS: -5.04441	SlogP: 3.4715	Reactive groups: 0

Topological Properties
Globularity: 0.0205537	Sterimol/B1: 2.01499	Sterimol/B2: 3.01805	Sterimol/B3: 3.18512
Sterimol/B4: 8.13256	Sterimol/L: 16.1682

Surface and Volume Properties
Accessible surface: 532.008	Positive charged surface: 295.271	Negative charged surface: 236.737	Volume: 269.25
Hydrophobic surface: 431.648	Hydrophilic surface: 100.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01582528
ENAMINE-ZINC05070811