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MMsINC code: MMs03166938

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1041 kcal/mol

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

Topological Properties
Globularity: 0.156646	Sterimol/B1: 2.19079	Sterimol/B2: 2.51163	Sterimol/B3: 4.53887
Sterimol/B4: 6.88343	Sterimol/L: 11.8557

Surface and Volume Properties
Accessible surface: 420.96	Positive charged surface: 317.077	Negative charged surface: 103.883	Volume: 193.25
Hydrophobic surface: 174.176	Hydrophilic surface: 246.784

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:

MMs03166937
PUBCHEM-ZINC04760112