MMsINC Database Search


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MMsINC code: MMs00822785

Type: Neutral
Formula: C₁₁H₈N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H8N4O5/c16-14(17)10-4-2-1-3-9(10)13-12-7-8-5-6-11(20-8)15(18)19/h1-7,13H/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.715 kcal/mol

Physical Properties
Molecular Weight: 276.208 g/mol	logS: -4.6502	SlogP: 2.542	Reactive groups: 0

Topological Properties
Globularity: 0.00831493	Sterimol/B1: 2.11429	Sterimol/B2: 3.13969	Sterimol/B3: 3.72369
Sterimol/B4: 6.03474	Sterimol/L: 13.699

Surface and Volume Properties
Accessible surface: 451.364	Positive charged surface: 207.292	Negative charged surface: 244.073	Volume: 225.75
Hydrophobic surface: 272.101	Hydrophilic surface: 179.263

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.