MMsINC Database Search


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

MMsINC code: MMs02418308

Type: Neutral
Formula: C₁₂H₁₂N₈O₄

SMILES:

O1C(CN=[N+]=[N-])C(CC1n1c2ncnc(NC=O)c2nc1)C(O)=O

InChI:

InChI=1/C12H12N8O4/c13-19-18-2-7-6(12(22)23)1-8(24-7)20-4-16-9-10(17-5-21)14-3-15-11(9)20/h3-8H,1-2H2,(H,22,23)(H,14,15,17,21)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9869 kcal/mol

Physical Properties
Molecular Weight: 332.28 g/mol	logS: -2.068	SlogP: 0.7887	Reactive groups: 1

Topological Properties
Globularity: 0.0935204	Sterimol/B1: 2.26653	Sterimol/B2: 2.37133	Sterimol/B3: 5.27562
Sterimol/B4: 7.49141	Sterimol/L: 15.0012

Surface and Volume Properties
Accessible surface: 531.571	Positive charged surface: 347.084	Negative charged surface: 184.487	Volume: 268.375
Hydrophobic surface: 191.119	Hydrophilic surface: 340.452

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 9	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02418309
NCID-ZINC04946649