MMsINC Database Search


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

MMsINC code: MMs02418315

Type: Ionized
Formula: C₁₂H₁₁N₈O₄-

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)/p-1/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0165 kcal/mol

Physical Properties
Molecular Weight: 331.272 g/mol	logS: -2.32845	SlogP: -0.546	Reactive groups: 1

Topological Properties
Globularity: 0.0949783	Sterimol/B1: 2.48281	Sterimol/B2: 4.30253	Sterimol/B3: 4.48253
Sterimol/B4: 6.82028	Sterimol/L: 17.5198

Surface and Volume Properties
Accessible surface: 527.224	Positive charged surface: 307.664	Negative charged surface: 219.56	Volume: 272.75
Hydrophobic surface: 179.214	Hydrophilic surface: 348.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 2	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:

Parent related molecule:

MMs02418314
NCID-ZINC04946652