MMsINC Database Search


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MMsINC code: MMs02383293

Type: Ionized
Formula: C₈H₂₀N₅+

SMILES:

[NH2+]=C(NC(NCCCCCC)=N)N

InChI:

InChI=1/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,(H6,9,10,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-116.06 kcal/mol

Physical Properties
Molecular Weight: 186.283 g/mol	logS: -2.39062	SlogP: -1.24553	Reactive groups: 0

Topological Properties
Globularity: 0.0243479	Sterimol/B1: 2.49006	Sterimol/B2: 2.96946	Sterimol/B3: 3.01637
Sterimol/B4: 4.03025	Sterimol/L: 16.6197

Surface and Volume Properties
Accessible surface: 457.701	Positive charged surface: 379.163	Negative charged surface: 78.5387	Volume: 203
Hydrophobic surface: 223.895	Hydrophilic surface: 233.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02383291
NCID-ZINC04217340