MMsINC Database Search


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MMsINC code: MMs02426281

Type: Neutral
Formula: C₁₃H₈N₂O₇

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H8N2O7/c16-12-7-9(15(20)21)4-5-11(12)13(17)22-10-3-1-2-8(6-10)14(18)19/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.474 kcal/mol

Physical Properties
Molecular Weight: 304.214 g/mol	logS: -4.71745	SlogP: 2.4278	Reactive groups: 0

Topological Properties
Globularity: 0.0741564	Sterimol/B1: 2.47822	Sterimol/B2: 2.95447	Sterimol/B3: 4.50862
Sterimol/B4: 5.7001	Sterimol/L: 16.0411

Surface and Volume Properties
Accessible surface: 489.624	Positive charged surface: 194.859	Negative charged surface: 294.765	Volume: 242.625
Hydrophobic surface: 260.029	Hydrophilic surface: 229.595

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.