MMsINC Database Search


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

MMsINC code: MMs02445536

Type: Neutral
Formula: C₁₃H₁₅N₅O₄

SMILES:

O1C(C2OC(OC2C1n1c2nc[n+]([O-])c(N)c2nc1)(C)C)=C

InChI:

InChI=1/C13H15N5O4/c1-6-8-9(22-13(2,3)21-8)12(20-6)17-4-15-7-10(14)18(19)5-16-11(7)17/h4-5,8-9,12H,1,14H2,2-3H3/t8-,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.89 kcal/mol

Physical Properties
Molecular Weight: 305.294 g/mol	logS: -3.48809	SlogP: 0.305	Reactive groups: 1

Topological Properties
Globularity: 0.173499	Sterimol/B1: 2.35807	Sterimol/B2: 3.42268	Sterimol/B3: 4.4454
Sterimol/B4: 7.6442	Sterimol/L: 13.272

Surface and Volume Properties
Accessible surface: 506.311	Positive charged surface: 329.594	Negative charged surface: 176.717	Volume: 265
Hydrophobic surface: 237.45	Hydrophilic surface: 268.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.