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MMsINC code: MMs02456556

Type: Ionized
Formula: C₁₂H₂₂N₈O₂+2

SMILES:

O=C(NCCC(=[NH2+])N)c1n(cc(NC(=O)CNC(=[NH2+])N)c1)C

InChI:

InChI=1/C12H20N8O2/c1-20-6-7(19-10(21)5-18-12(15)16)4-8(20)11(22)17-3-2-9(13)14/h4,6H,2-3,5H2,1H3,(H3,13,14)(H,17,22)(H,19,21)(H4,15,16,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-82.5033 kcal/mol

Physical Properties
Molecular Weight: 310.362 g/mol	logS: -0.85625	SlogP: -4.7776	Reactive groups: 1

Topological Properties
Globularity: 0.012299	Sterimol/B1: 2.66732	Sterimol/B2: 3.31161	Sterimol/B3: 3.43292
Sterimol/B4: 6.97638	Sterimol/L: 18.9302

Surface and Volume Properties
Accessible surface: 586.745	Positive charged surface: 476.094	Negative charged surface: 110.652	Volume: 293.125
Hydrophobic surface: 228.212	Hydrophilic surface: 358.533

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

search links for this molecule:

Parent related molecule:

MMs02456555
NCID-ZINC05372822