MMsINC Database Search


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MMsINC code: MMs03624438

Type: Neutral
Formula: C₁₅H₈N₂O₅

SMILES:

O=C1c2c(N(C1=O)c1ccc(cc1[N+](=O)[O-])C=O)cccc2

InChI:

InChI=1/C15H8N2O5/c18-8-9-5-6-12(13(7-9)17(21)22)16-11-4-2-1-3-10(11)14(19)15(16)20/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.09 kcal/mol

Physical Properties
Molecular Weight: 296.238 g/mol	logS: -4.55493	SlogP: 2.2683	Reactive groups: 1

Topological Properties
Globularity: 0.163726	Sterimol/B1: 3.21127	Sterimol/B2: 4.07447	Sterimol/B3: 4.75515
Sterimol/B4: 6.14343	Sterimol/L: 13.6529

Surface and Volume Properties
Accessible surface: 476.137	Positive charged surface: 205.416	Negative charged surface: 270.721	Volume: 248.125
Hydrophobic surface: 265.745	Hydrophilic surface: 210.392

Pharmacophoric Properties
Hydrogen bond donors: 0	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.