MMsINC Database Search


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MMsINC code: MMs00756454

Type: Neutral
Formula: C₁₁H₈N₄O₅

SMILES:

Oc1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1

InChI:

InChI=1/C11H8N4O5/c16-9-3-1-7(2-4-9)13-11-10(15(19)20)5-8(6-12-11)14(17)18/h1-6,16H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4577 kcal/mol

Physical Properties
Molecular Weight: 276.208 g/mol	logS: -3.27683	SlogP: 2.3472	Reactive groups: 0

Topological Properties
Globularity: 0.0230129	Sterimol/B1: 2.22646	Sterimol/B2: 3.20517	Sterimol/B3: 3.88425
Sterimol/B4: 6.05598	Sterimol/L: 14.372

Surface and Volume Properties
Accessible surface: 452.872	Positive charged surface: 200.233	Negative charged surface: 252.639	Volume: 219.375
Hydrophobic surface: 223.373	Hydrophilic surface: 229.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.