MMsINC Database Search


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

MMsINC code: MMs01243027

Type: Tautomer
Formula: C₁₅H₁₇N₄O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]c([nH]c12)C(OC)c1ccccc1)C

InChI:

InChI=1/C15H16N4O3/c1-18-13-10(14(20)19(2)15(18)21)16-12(17-13)11(22-3)9-7-5-4-6-8-9/h4-8,11H,1-3H3,(H,16,17)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5147 kcal/mol

Physical Properties
Molecular Weight: 301.326 g/mol	logS: -2.48585	SlogP: 1.3019	Reactive groups: 0

Topological Properties
Globularity: 0.098217	Sterimol/B1: 2.12044	Sterimol/B2: 2.51679	Sterimol/B3: 5.36417
Sterimol/B4: 8.1007	Sterimol/L: 14.214

Surface and Volume Properties
Accessible surface: 535.022	Positive charged surface: 408.502	Negative charged surface: 126.52	Volume: 283.375
Hydrophobic surface: 404.45	Hydrophilic surface: 130.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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:

MMs01243026
ENAMINE-ZINC01620727