MMsINC Database Search


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MMsINC code: MMs02110465

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

O(C)c1ccccc1\C=N\OC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H12N2O5/c1-21-14-5-3-2-4-12(14)10-16-22-15(18)11-6-8-13(9-7-11)17(19)20/h2-10H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.878 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -4.52283	SlogP: 2.7943	Reactive groups: 0

Topological Properties
Globularity: 0.00244383	Sterimol/B1: 2.20333	Sterimol/B2: 2.37252	Sterimol/B3: 2.37659
Sterimol/B4: 7.22912	Sterimol/L: 17.8292

Surface and Volume Properties
Accessible surface: 540.01	Positive charged surface: 300.842	Negative charged surface: 239.167	Volume: 266
Hydrophobic surface: 398.018	Hydrophilic surface: 141.992

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.