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MMsINC code: MMs00483688

Type: Ionized
Formula: C₅H₁₂N₃O₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2422 kcal/mol

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

Topological Properties
Globularity: 0.0610196	Sterimol/B1: 2.21779	Sterimol/B2: 2.54596	Sterimol/B3: 3.40991
Sterimol/B4: 4.82656	Sterimol/L: 11.5733

Surface and Volume Properties
Accessible surface: 348.138	Positive charged surface: 261.582	Negative charged surface: 86.5562	Volume: 141.25
Hydrophobic surface: 104.251	Hydrophilic surface: 243.887

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

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Parent related molecule:

MMs00483687
BACHEM-ZINC02556518