MMsINC Database Search


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

MMsINC code: MMs03289599

Type: Ionized
Formula: C₁₃H₂₂N₅O₂+

SMILES:

O=C(N)C1N(CCC1)C(=O)C([NH+](C)C)Cc1nc[nH]c1

InChI:

InChI=1/C13H21N5O2/c1-17(2)11(6-9-7-15-8-16-9)13(20)18-5-3-4-10(18)12(14)19/h7-8,10-11H,3-6H2,1-2H3,(H2,14,19)(H,15,16)/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8071 kcal/mol

Physical Properties
Molecular Weight: 280.352 g/mol	logS: -0.94807	SlogP: -2.05843	Reactive groups: 0

Topological Properties
Globularity: 0.156576	Sterimol/B1: 2.34608	Sterimol/B2: 3.63518	Sterimol/B3: 5.62344
Sterimol/B4: 6.00779	Sterimol/L: 13.6202

Surface and Volume Properties
Accessible surface: 503.833	Positive charged surface: 413.86	Negative charged surface: 89.973	Volume: 279.625
Hydrophobic surface: 291.786	Hydrophilic surface: 212.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03289598
PUBCHEM-ZINC05502572