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MMsINC code: MMs02418309

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5903 kcal/mol

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

Topological Properties
Globularity: 0.117378	Sterimol/B1: 2.39563	Sterimol/B2: 3.03617	Sterimol/B3: 5.54108
Sterimol/B4: 6.90649	Sterimol/L: 15.0742

Surface and Volume Properties
Accessible surface: 515.182	Positive charged surface: 314.114	Negative charged surface: 201.068	Volume: 269.375
Hydrophobic surface: 189.094	Hydrophilic surface: 326.088

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

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Parent related molecule:

MMs02418308
NCID-ZINC04946649