MMsINC Database Search


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

MMsINC code: MMs02007850

Type: Neutral
Formula: C₁₃H₁₄N₅+

SMILES:

[nH+]1c2ncnc(N(Cc3ccccc3)C)c2[nH]c1

InChI:

InChI=1/C13H13N5/c1-18(7-10-5-3-2-4-6-10)13-11-12(15-8-14-11)16-9-17-13/h2-6,8-9H,7H2,1H3,(H,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5174 kcal/mol

Physical Properties
Molecular Weight: 240.29 g/mol	logS: -3.45412	SlogP: 1.6748	Reactive groups: 0

Topological Properties
Globularity: 0.182346	Sterimol/B1: 2.15569	Sterimol/B2: 3.11214	Sterimol/B3: 4.42944
Sterimol/B4: 7.19511	Sterimol/L: 12.3855

Surface and Volume Properties
Accessible surface: 455.296	Positive charged surface: 348.207	Negative charged surface: 107.089	Volume: 238
Hydrophobic surface: 294.944	Hydrophilic surface: 160.352

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

MMs02007851
IFLAB-ZINC04032441