MMsINC Database Search


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MMsINC code: MMs00482527

Type: Ionized
Formula: C₈H₁₈N₃O₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1036 kcal/mol

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

Topological Properties
Globularity: 0.156638	Sterimol/B1: 2.47524	Sterimol/B2: 3.10821	Sterimol/B3: 4.25629
Sterimol/B4: 6.28424	Sterimol/L: 11.8576

Surface and Volume Properties
Accessible surface: 417.925	Positive charged surface: 314.658	Negative charged surface: 103.266	Volume: 193.375
Hydrophobic surface: 172.013	Hydrophilic surface: 245.912

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:

MMs00482526
BACHEM-ZINC01691327