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MMsINC code: MMs00483720

Type: Ionized
Formula: C₅H₁₂N₃O₂+

SMILES:

O=C(N)C(NC(=O)C[NH3+])C

InChI:

InChI=1/C5H11N3O2/c1-3(5(7)10)8-4(9)2-6/h3H,2,6H2,1H3,(H2,7,10)(H,8,9)/p+1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2516 kcal/mol

Physical Properties
Molecular Weight: 146.17 g/mol	logS: -0.03585	SlogP: -2.7817	Reactive groups: 0

Topological Properties
Globularity: 0.0758596	Sterimol/B1: 2.24312	Sterimol/B2: 2.56023	Sterimol/B3: 3.35988
Sterimol/B4: 5.09017	Sterimol/L: 11.4896

Surface and Volume Properties
Accessible surface: 344.252	Positive charged surface: 263.686	Negative charged surface: 80.5668	Volume: 141.375
Hydrophobic surface: 101.181	Hydrophilic surface: 243.071

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

MMs00483719
BACHEM-ZINC02556603