MMsINC Database Search


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MMsINC code: MMs00151926

Type: Neutral
Formula: C₂₀H₁₂N₂O₅

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C20H12N2O5/c23-20-17-6-1-2-7-18(17)21-19(27-20)13-4-3-5-16(12-13)26-15-10-8-14(9-11-15)22(24)25/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.941 kcal/mol

Physical Properties
Molecular Weight: 360.325 g/mol	logS: -7.0881	SlogP: 4.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0692191	Sterimol/B1: 3.16875	Sterimol/B2: 4.08445	Sterimol/B3: 4.16646
Sterimol/B4: 7.65429	Sterimol/L: 17.1612

Surface and Volume Properties
Accessible surface: 596.449	Positive charged surface: 275.069	Negative charged surface: 321.38	Volume: 317.125
Hydrophobic surface: 444.73	Hydrophilic surface: 151.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.