MMsINC Database Search


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

MMsINC code: MMs03318520

Type: Neutral
Formula: C₁₀H₁₂N₆O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc([N+](=O)[O-])nc(N)c2nc1

InChI:

InChI=1/C10H12N6O6/c11-7-4-8(14-10(13-7)16(20)21)15(2-12-4)9-6(19)5(18)3(1-17)22-9/h2-3,5-6,9,17-19H,1H2,(H2,11,13,14)/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.822 kcal/mol

Physical Properties
Molecular Weight: 312.242 g/mol	logS: -2.35465	SlogP: -1.9763	Reactive groups: 0

Topological Properties
Globularity: 0.091197	Sterimol/B1: 2.54258	Sterimol/B2: 3.63131	Sterimol/B3: 4.11882
Sterimol/B4: 7.09364	Sterimol/L: 14.0289

Surface and Volume Properties
Accessible surface: 497.582	Positive charged surface: 327.957	Negative charged surface: 169.625	Volume: 239.75
Hydrophobic surface: 147.195	Hydrophilic surface: 350.387

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03318521
PUBCHEM-ZINC05596857