MMsINC Database Search


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MMsINC code: MMs00694995

Type: Neutral
Formula: C₉H₅N₃O₅

SMILES:

Oc1c2ncccc2c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C9H5N3O5/c13-9-7(12(16)17)4-6(11(14)15)5-2-1-3-10-8(5)9/h1-4,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1043 kcal/mol

Physical Properties
Molecular Weight: 235.155 g/mol	logS: -3.19193	SlogP: 1.7568	Reactive groups: 0

Topological Properties
Globularity: 0.0123763	Sterimol/B1: 2.30317	Sterimol/B2: 2.58811	Sterimol/B3: 3.67422
Sterimol/B4: 6.05663	Sterimol/L: 11.5323

Surface and Volume Properties
Accessible surface: 375.859	Positive charged surface: 154.942	Negative charged surface: 215.792	Volume: 177.125
Hydrophobic surface: 166.885	Hydrophilic surface: 208.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.