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MMsINC code: MMs02234865

Type: Ionized
Formula: C₉H₂₀N₃O₂+

SMILES:

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

InChI:

InChI=1/C9H19N3O2/c1-4-6(10)9(14)12-7(5(2)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)=25.3283 kcal/mol

Physical Properties
Molecular Weight: 202.278 g/mol	logS: -0.96837	SlogP: -1.367	Reactive groups: 0

Topological Properties
Globularity: 0.144946	Sterimol/B1: 3.0766	Sterimol/B2: 3.43883	Sterimol/B3: 3.92726
Sterimol/B4: 5.24656	Sterimol/L: 11.4925

Surface and Volume Properties
Accessible surface: 431.574	Positive charged surface: 320.561	Negative charged surface: 111.013	Volume: 212.625
Hydrophobic surface: 201.066	Hydrophilic surface: 230.508

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:

MMs02234864
NCID-ZINC01576280