MMsINC Database Search


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MMsINC code: MMs02937896

Type: Neutral
Formula: C₁₇H₁₂N₂O₇

SMILES:

O1C(=Nc2c(ccc(OC(=O)C)c2)C1=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C17H12N2O7/c1-9(20)25-11-4-5-12-13(8-11)18-16(26-17(12)21)10-3-6-15(24-2)14(7-10)19(22)23/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.917 kcal/mol

Physical Properties
Molecular Weight: 356.29 g/mol	logS: -5.70929	SlogP: 2.7774	Reactive groups: 0

Topological Properties
Globularity: 0.0103472	Sterimol/B1: 2.40934	Sterimol/B2: 2.72622	Sterimol/B3: 3.02065
Sterimol/B4: 7.68236	Sterimol/L: 17.6912

Surface and Volume Properties
Accessible surface: 576.138	Positive charged surface: 316.07	Negative charged surface: 260.068	Volume: 297.5
Hydrophobic surface: 382.791	Hydrophilic surface: 193.347

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.