MMsINC Database Search


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

MMsINC code: MMs01920035

Type: Neutral
Formula: C₁₆H₁₆N₆O₃

SMILES:

o1cccc1CNc1nc(NCc2ccccc2)c([N+](=O)[O-])c(n1)N

InChI:

InChI=1/C16H16N6O3/c17-14-13(22(23)24)15(18-9-11-5-2-1-3-6-11)21-16(20-14)19-10-12-7-4-8-25-12/h1-8H,9-10H2,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9471 kcal/mol

Physical Properties
Molecular Weight: 340.343 g/mol	logS: -4.9034	SlogP: 3.317	Reactive groups: 0

Topological Properties
Globularity: 0.0559223	Sterimol/B1: 2.88008	Sterimol/B2: 3.61533	Sterimol/B3: 3.64804
Sterimol/B4: 7.94208	Sterimol/L: 17.3952

Surface and Volume Properties
Accessible surface: 612.596	Positive charged surface: 338.732	Negative charged surface: 273.864	Volume: 309.5
Hydrophobic surface: 392.062	Hydrophilic surface: 220.534

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.