MMsINC Database Search


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MMsINC code: MMs00484055

Type: Ionized
Formula: C₈H₁₈N₃O₂+

SMILES:

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

InChI:

InChI=1/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/p+1/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5009 kcal/mol

Physical Properties
Molecular Weight: 188.251 g/mol	logS: -0.7666	SlogP: -1.7571	Reactive groups: 0

Topological Properties
Globularity: 0.16595	Sterimol/B1: 2.29516	Sterimol/B2: 2.70533	Sterimol/B3: 4.08493
Sterimol/B4: 6.35813	Sterimol/L: 10.755

Surface and Volume Properties
Accessible surface: 408.416	Positive charged surface: 301.031	Negative charged surface: 107.385	Volume: 193.875
Hydrophobic surface: 168.79	Hydrophilic surface: 239.626

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:

MMs00484054
BACHEM-ZINC02560954