MMsINC Database Search


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MMsINC code: MMs02125460

Type: Neutral
Formula: C₆H₁₈N₆+2

SMILES:

[NH2+]=C(NCCCCNC(=[NH2+])N)N

InChI:

InChI=1/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-127.229 kcal/mol

Physical Properties
Molecular Weight: 174.252 g/mol	logS: -0.58638	SlogP: -4.9066	Reactive groups: 0

Topological Properties
Globularity: 0.0149622	Sterimol/B1: 2.38193	Sterimol/B2: 2.38309	Sterimol/B3: 2.78942
Sterimol/B4: 3.71616	Sterimol/L: 15.2595

Surface and Volume Properties
Accessible surface: 426.305	Positive charged surface: 376.828	Negative charged surface: 49.4766	Volume: 183.75
Hydrophobic surface: 126.893	Hydrophilic surface: 299.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 6
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

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Ions/Tautomers related molecules

MMs02125461
LOPAC-ZINC01529581