MMsINC Database Search


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

MMsINC code: MMs00629660

Type: Neutral
Formula: C₁₂H₁₈N₆+2

SMILES:

[NH2+]=C(NCCc1c2c([nH]c1)cccc2)NC(=[NH2+])N

InChI:

InChI=1/C12H16N6/c13-11(14)18-12(15)16-6-5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,17H,5-6H2,(H6,13,14,15,16,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-97.5321 kcal/mol

Physical Properties
Molecular Weight: 246.318 g/mol	logS: -2.41086	SlogP: -2.92153	Reactive groups: 0

Topological Properties
Globularity: 0.0629896	Sterimol/B1: 2.87591	Sterimol/B2: 3.76626	Sterimol/B3: 4.43195
Sterimol/B4: 4.43666	Sterimol/L: 15.4394

Surface and Volume Properties
Accessible surface: 499.531	Positive charged surface: 368.005	Negative charged surface: 127.236	Volume: 247.75
Hydrophobic surface: 237.393	Hydrophilic surface: 262.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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:

Ions/Tautomers related molecules

MMs00629662
CHEMBRIDGE-ZINC00477084