MMsINC Database Search


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

MMsINC code: MMs01616228

Type: Tautomer
Formula: C₁₉H₁₇N₆O₃+

SMILES:

O=C(Nc1n(nc(c1)C)-c1[nH+]c2c([nH]1)cccc2)c1cc(C)c([N+](=O)[O
-])cc1

InChI:

InChI=1/C19H16N6O3/c1-11-9-13(7-8-16(11)25(27)28)18(26)22-17-10-12(2)23-24(17)19-20-14-5-3-4-6-15(14)21-19/h3-10H,1-2H3,(H,20,21)(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.925 kcal/mol

Physical Properties
Molecular Weight: 377.384 g/mol	logS: -6.08118	SlogP: 2.94504	Reactive groups: 0

Topological Properties
Globularity: 0.0219781	Sterimol/B1: 2.25878	Sterimol/B2: 3.50029	Sterimol/B3: 6.87378
Sterimol/B4: 6.88194	Sterimol/L: 16.5015

Surface and Volume Properties
Accessible surface: 635.406	Positive charged surface: 338.146	Negative charged surface: 297.26	Volume: 341.625
Hydrophobic surface: 456.524	Hydrophilic surface: 178.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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:

MMs01616227
ENAMINE-ZINC05462730