MMsINC Database Search


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MMsINC code: MMs02125790

Type: Tautomer
Formula: C₆H₁₃N₃+2

SMILES:

[nH+]1c[nH]cc1CC([NH3+])C

InChI:

InChI=1/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/p+2/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7536 kcal/mol

Physical Properties
Molecular Weight: 127.191 g/mol	logS: -0.14684	SlogP: -0.99833	Reactive groups: 0

Topological Properties
Globularity: 0.144018	Sterimol/B1: 2.66719	Sterimol/B2: 2.92731	Sterimol/B3: 3.03429
Sterimol/B4: 3.97007	Sterimol/L: 10.2834

Surface and Volume Properties
Accessible surface: 331.984	Positive charged surface: 308.324	Negative charged surface: 23.6601	Volume: 139.5
Hydrophobic surface: 148.528	Hydrophilic surface: 183.456

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

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:

MMs02125789
LOPAC-ZINC02572275