MMsINC Database Search


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

MMsINC code: MMs03759830

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(OC)C(=O)NC1=O

InChI:

InChI=1/C10H13N5O5/c1-19-6-3-15(10(18)12-9(6)17)8-2-5(13-14-11)7(4-16)20-8/h3,5,7-8,16H,2,4H2,1H3,(H,12,17,18)/t5-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3393 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.73103	SlogP: -0.1878	Reactive groups: 1

Topological Properties
Globularity: 0.184501	Sterimol/B1: 2.65173	Sterimol/B2: 4.25242	Sterimol/B3: 4.73326
Sterimol/B4: 5.36252	Sterimol/L: 13.1513

Surface and Volume Properties
Accessible surface: 480.276	Positive charged surface: 304.085	Negative charged surface: 176.19	Volume: 232.875
Hydrophobic surface: 221.545	Hydrophilic surface: 258.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.