MMsINC Database Search


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

MMsINC code: MMs02244727

Type: Neutral
Formula: C₁₂H₁₄N₅+

SMILES:

[NH+]=1CCNC=1N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13N5/c1-2-4-11-10(3-1)9(7-15-11)8-16-17-12-13-5-6-14-12/h1-4,7-8,15H,5-6H2,(H2,13,14,17)/p+1/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7067 kcal/mol

Physical Properties
Molecular Weight: 228.279 g/mol	logS: -2.12059	SlogP: -0.8688	Reactive groups: 0

Topological Properties
Globularity: 0.00806637	Sterimol/B1: 2.38105	Sterimol/B2: 2.38514	Sterimol/B3: 2.5058
Sterimol/B4: 7.1879	Sterimol/L: 14.3797

Surface and Volume Properties
Accessible surface: 462.282	Positive charged surface: 331.411	Negative charged surface: 125.333	Volume: 226.625
Hydrophobic surface: 306.526	Hydrophilic surface: 155.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02244728
NCID-ZINC01589422