MMsINC Database Search


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MMsINC code: MMs00767765

Type: Neutral
Formula: C₁₉H₁₂N₂O₄

SMILES:

o1c(ccc1\C=C\c1oc2c(n1)cccc2)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H12N2O4/c22-21(23)14-5-3-4-13(12-14)17-10-8-15(24-17)9-11-19-20-16-6-1-2-7-18(16)25-19/h1-12H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.343 kcal/mol

Physical Properties
Molecular Weight: 332.315 g/mol	logS: -7.03097	SlogP: 5.1664	Reactive groups: 0

Topological Properties
Globularity: 2.28283e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10376	Sterimol/B3: 4.24807
Sterimol/B4: 6.70759	Sterimol/L: 18.555

Surface and Volume Properties
Accessible surface: 592.832	Positive charged surface: 271.424	Negative charged surface: 321.409	Volume: 301.375
Hydrophobic surface: 458.168	Hydrophilic surface: 134.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.