MMsINC Database Search


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MMsINC code: MMs00255563

Type: Neutral
Formula: C₁₃H₈N₂O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.72 kcal/mol

Physical Properties
Molecular Weight: 304.214 g/mol	logS: -4.31425	SlogP: 2.1452	Reactive groups: 0

Topological Properties
Globularity: 0.0451372	Sterimol/B1: 2.26204	Sterimol/B2: 3.01476	Sterimol/B3: 3.76074
Sterimol/B4: 6.55624	Sterimol/L: 13.3997

Surface and Volume Properties
Accessible surface: 463.207	Positive charged surface: 195.245	Negative charged surface: 267.962	Volume: 236.125
Hydrophobic surface: 207.034	Hydrophilic surface: 256.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.