MMsINC Database Search


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MMsINC code: MMs00294693

Type: Neutral
Formula: C₁₁H₈N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H8N4O5/c16-14(17)9-3-1-8(2-4-9)13-12-7-10-5-6-11(20-10)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)=112.127 kcal/mol

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

Topological Properties
Globularity: 1.41811e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 2.5645
Sterimol/B4: 6.58317	Sterimol/L: 16.4167

Surface and Volume Properties
Accessible surface: 492.176	Positive charged surface: 202.438	Negative charged surface: 289.738	Volume: 225.375
Hydrophobic surface: 250.787	Hydrophilic surface: 241.389

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.