MMsINC Database Search


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MMsINC code: MMs00482428

Type: Ionized
Formula: C₈H₁₈N₃O₂+

SMILES:

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

InChI:

InChI=1/C8H17N3O2/c1-5(2)3-6(9)8(13)11-4-7(10)12/h5-6H,3-4,9H2,1-2H3,(H2,10,12)(H,11,13)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0146 kcal/mol

Physical Properties
Molecular Weight: 188.251 g/mol	logS: -1.26806	SlogP: -1.7555	Reactive groups: 0

Topological Properties
Globularity: 0.0977368	Sterimol/B1: 2.40282	Sterimol/B2: 2.55411	Sterimol/B3: 4.40812
Sterimol/B4: 6.02235	Sterimol/L: 12.8673

Surface and Volume Properties
Accessible surface: 422.388	Positive charged surface: 318.774	Negative charged surface: 103.615	Volume: 193.75
Hydrophobic surface: 175.469	Hydrophilic surface: 246.919

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:

MMs00482427
BACHEM-ZINC01605449