MMsINC Database Search


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

MMsINC code: MMs03539591

Type: Ionized
Formula: C₁₆H₁₈N₆+2

SMILES:

[NH2+]=C(N)c1ccc(cc1)-c1[nH]c2c(ccc(c2)C(=[NH2+])N)c1N

InChI:

InChI=1/C16H16N6/c17-13-11-6-5-10(16(20)21)7-12(11)22-14(13)8-1-3-9(4-2-8)15(18)19/h1-7,22H,17H2,(H3,18,19)(H3,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.109 kcal/mol

Physical Properties
Molecular Weight: 294.362 g/mol	logS: -4.64782	SlogP: -1.6541	Reactive groups: 0

Topological Properties
Globularity: 0.0312282	Sterimol/B1: 2.25013	Sterimol/B2: 3.08008	Sterimol/B3: 4.15684
Sterimol/B4: 5.62422	Sterimol/L: 17.8478

Surface and Volume Properties
Accessible surface: 561.542	Positive charged surface: 392.958	Negative charged surface: 162.732	Volume: 289.75
Hydrophobic surface: 243.681	Hydrophilic surface: 317.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03539590
PUBCHEM-ZINC06093352