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MMsINC code: MMs00885892

Type: Neutral
Formula: C₁₂H₂₂N₆+2

SMILES:

[nH+]1c2ncnc(NCC[NH+](CCCC)C)c2[nH]c1

InChI:

InChI=1/C12H20N6/c1-3-4-6-18(2)7-5-13-11-10-12(15-8-14-10)17-9-16-11/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,17)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4169 kcal/mol

Physical Properties
Molecular Weight: 250.35 g/mol	logS: -2.47297	SlogP: -0.5013	Reactive groups: 0

Topological Properties
Globularity: 0.0377005	Sterimol/B1: 2.53095	Sterimol/B2: 3.78017	Sterimol/B3: 4.70675
Sterimol/B4: 5.10208	Sterimol/L: 17.7799

Surface and Volume Properties
Accessible surface: 534.027	Positive charged surface: 470.525	Negative charged surface: 63.5015	Volume: 262.125
Hydrophobic surface: 282.461	Hydrophilic surface: 251.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00885893
CHEMDIV-ZINC02719654