MMsINC Database Search


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

MMsINC code: MMs01582494

Type: Neutral
Formula: C₁₄H₁₄N₅+

SMILES:

[nH+]1c2c([nH]c1N\N=C(\C)/c1cccnc1)cccc2

InChI:

InChI=1/C14H13N5/c1-10(11-5-4-8-15-9-11)18-19-14-16-12-6-2-3-7-13(12)17-14/h2-9H,1H3,(H2,16,17,19)/p+1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7578 kcal/mol

Physical Properties
Molecular Weight: 252.301 g/mol	logS: -3.05198	SlogP: 2.2131	Reactive groups: 0

Topological Properties
Globularity: 0.0186053	Sterimol/B1: 1.98589	Sterimol/B2: 2.54823	Sterimol/B3: 3.08648
Sterimol/B4: 6.9583	Sterimol/L: 16.0469

Surface and Volume Properties
Accessible surface: 503.483	Positive charged surface: 346.192	Negative charged surface: 157.29	Volume: 247.875
Hydrophobic surface: 383.874	Hydrophilic surface: 119.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01582495
ENAMINE-ZINC05070721