MMsINC Database Search


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MMsINC code: MMs02191266

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc(ccc1O)-c1ccccc1

InChI:

InChI=1/C19H14N2O4/c22-18-9-7-16(21(24)25)10-15(18)12-20-17-11-14(6-8-19(17)23)13-4-2-1-3-5-13/h1-12,22-23H/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.434 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -5.80233	SlogP: 4.4236	Reactive groups: 0

Topological Properties
Globularity: 0.0274235	Sterimol/B1: 2.78396	Sterimol/B2: 2.82063	Sterimol/B3: 3.58282
Sterimol/B4: 8.12913	Sterimol/L: 16.9363

Surface and Volume Properties
Accessible surface: 580.551	Positive charged surface: 278.911	Negative charged surface: 290.569	Volume: 303.625
Hydrophobic surface: 404.885	Hydrophilic surface: 175.666

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.