MMsINC Database Search


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MMsINC code: MMs00386884

Type: Neutral
Formula: C₁₉H₁₂N₂O₅

SMILES:

O1c2c(cccc2)C(Nc2cc3c(cc2O)cccc3)=C([N+](=O)[O-])C1=O

InChI:

InChI=1/C19H12N2O5/c22-15-10-12-6-2-1-5-11(12)9-14(15)20-17-13-7-3-4-8-16(13)26-19(23)18(17)21(24)25/h1-10,20,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.042 kcal/mol

Physical Properties
Molecular Weight: 348.314 g/mol	logS: -6.76954	SlogP: 3.5218	Reactive groups: 1

Topological Properties
Globularity: 0.193499	Sterimol/B1: 2.32367	Sterimol/B2: 3.76231	Sterimol/B3: 5.52055
Sterimol/B4: 7.19439	Sterimol/L: 13.3452

Surface and Volume Properties
Accessible surface: 533.208	Positive charged surface: 256.737	Negative charged surface: 267.328	Volume: 300.75
Hydrophobic surface: 350.718	Hydrophilic surface: 182.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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.