MMsINC Database Search


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MMsINC code: MMs00484552

Type: Ionized
Formula: C₉H₂₀N₃O₂+

SMILES:

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

InChI:

InChI=1/C9H19N3O2/c1-5(2)4-7(10)9(14)12-6(3)8(11)13/h5-7H,4,10H2,1-3H3,(H2,11,13)(H,12,14)/p+1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9757 kcal/mol

Physical Properties
Molecular Weight: 202.278 g/mol	logS: -1.59527	SlogP: -1.367	Reactive groups: 0

Topological Properties
Globularity: 0.0980947	Sterimol/B1: 2.36744	Sterimol/B2: 2.57022	Sterimol/B3: 4.1104
Sterimol/B4: 6.03916	Sterimol/L: 12.6603

Surface and Volume Properties
Accessible surface: 443.325	Positive charged surface: 326.333	Negative charged surface: 116.991	Volume: 212.25
Hydrophobic surface: 199.401	Hydrophilic surface: 243.924

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

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:

MMs00484551
BACHEM-ZINC02579081