MMsINC Database Search


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MMsINC code: MMs02839921

Type: Neutral
Formula: C₁₂H₈N₂O₅

SMILES:

Oc1ccc(cc1[N+](=O)[O-])-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H8N2O5/c15-12-5-4-9(7-11(12)14(18)19)8-2-1-3-10(6-8)13(16)17/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8873 kcal/mol

Physical Properties
Molecular Weight: 260.205 g/mol	logS: -5.02977	SlogP: 2.8756	Reactive groups: 0

Topological Properties
Globularity: 0.00250432	Sterimol/B1: 2.09745	Sterimol/B2: 2.23649	Sterimol/B3: 2.55222
Sterimol/B4: 6.34271	Sterimol/L: 14.1476

Surface and Volume Properties
Accessible surface: 438.025	Positive charged surface: 150.264	Negative charged surface: 276.69	Volume: 212.875
Hydrophobic surface: 234.573	Hydrophilic surface: 203.452

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.