MMsINC Database Search


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

MMsINC code: MMs03176782

Type: Neutral
Formula: C₁₀H₁₀N₈O₂

SMILES:

O1C(C2OC2C1n1c2ncnc(N)c2nc1)CN=[N+]=[N-]

InChI:

InChI=1/C10H10N8O2/c11-8-5-9(14-2-13-8)18(3-15-5)10-7-6(20-7)4(19-10)1-16-17-12/h2-4,6-7,10H,1H2,(H2,11,13,14)/t4-,6-,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4024 kcal/mol

Physical Properties
Molecular Weight: 274.244 g/mol	logS: -2.0279	SlogP: 0.4791	Reactive groups: 1

Topological Properties
Globularity: 0.0807769	Sterimol/B1: 2.97247	Sterimol/B2: 3.40792	Sterimol/B3: 4.2487
Sterimol/B4: 5.39807	Sterimol/L: 14.2111

Surface and Volume Properties
Accessible surface: 462.868	Positive charged surface: 283.924	Negative charged surface: 178.944	Volume: 225.875
Hydrophobic surface: 180.845	Hydrophilic surface: 282.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.