MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00482309

Type: Ionized
Formula: C₈H₁₈N₅O₃+

SMILES:

O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C[NH3+]

InChI:

InChI=1/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-64.9411 kcal/mol

Physical Properties
Molecular Weight: 232.264 g/mol	logS: -0.38606	SlogP: -6.0934	Reactive groups: 0

Topological Properties
Globularity: 0.0403805	Sterimol/B1: 3.02052	Sterimol/B2: 3.34156	Sterimol/B3: 3.66121
Sterimol/B4: 4.80072	Sterimol/L: 15.0705

Surface and Volume Properties
Accessible surface: 470.272	Positive charged surface: 363.201	Negative charged surface: 107.071	Volume: 215
Hydrophobic surface: 134.526	Hydrophilic surface: 335.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 4
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:

MMs00482308
BACHEM-ZINC01576211