MMsINC Database Search


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

MMsINC code: MMs01717060

Type: Neutral
Formula: C₁₆H₁₃N₄+

SMILES:

[nH+]1c2c([nH]c1-c1c[nH]nc1-c1ccccc1)cccc2

InChI:

InChI=1/C16H12N4/c1-2-6-11(7-3-1)15-12(10-17-20-15)16-18-13-8-4-5-9-14(13)19-16/h1-10H,(H,17,20)(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2595 kcal/mol

Physical Properties
Molecular Weight: 261.308 g/mol	logS: -5.29707	SlogP: 3.0391	Reactive groups: 0

Topological Properties
Globularity: 0.0772678	Sterimol/B1: 2.51545	Sterimol/B2: 3.3242	Sterimol/B3: 3.47283
Sterimol/B4: 8.35789	Sterimol/L: 13.1099

Surface and Volume Properties
Accessible surface: 488.326	Positive charged surface: 288.126	Negative charged surface: 200.201	Volume: 255.25
Hydrophobic surface: 356.42	Hydrophilic surface: 131.906

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

MMs01717061
ENAMINE-ZINC06962228