MMsINC Database Search


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

MMsINC code: MMs03347995

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O1c2cc(N=Nc3[nH]c(C)c(C(OCC)=O)c3C)ccc2OC1

InChI:

InChI=1/C16H17N3O4/c1-4-21-16(20)14-9(2)15(17-10(14)3)19-18-11-5-6-12-13(7-11)23-8-22-12/h5-7,17H,4,8H2,1-3H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2004 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -3.17006	SlogP: 3.95234	Reactive groups: 0

Topological Properties
Globularity: 0.0306947	Sterimol/B1: 2.13341	Sterimol/B2: 3.27538	Sterimol/B3: 5.03245
Sterimol/B4: 6.07255	Sterimol/L: 19.4756

Surface and Volume Properties
Accessible surface: 591.535	Positive charged surface: 369.917	Negative charged surface: 221.618	Volume: 293.625
Hydrophobic surface: 455.448	Hydrophilic surface: 136.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.