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MMsINC code: MMs02234867

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1425 kcal/mol

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

Topological Properties
Globularity: 0.224687	Sterimol/B1: 2.34058	Sterimol/B2: 4.02356	Sterimol/B3: 4.15439
Sterimol/B4: 5.18952	Sterimol/L: 11.812

Surface and Volume Properties
Accessible surface: 428.709	Positive charged surface: 318.067	Negative charged surface: 110.643	Volume: 210.875
Hydrophobic surface: 190.329	Hydrophilic surface: 238.38

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:

MMs02234866
NCID-ZINC01576281