MMsINC Database Search


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MMsINC code: MMs02352476

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C1N2C(=CC(C(O)=O)=C1C)c1nc3c(cc1C2)cccc3

InChI:

InChI=1/C17H12N2O3/c1-9-12(17(21)22)7-14-15-11(8-19(14)16(9)20)6-10-4-2-3-5-13(10)18-15/h2-7H,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.844 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -3.53729	SlogP: 2.599	Reactive groups: 0

Topological Properties
Globularity: 0.00673795	Sterimol/B1: 2.39495	Sterimol/B2: 2.50853	Sterimol/B3: 3.66007
Sterimol/B4: 6.00791	Sterimol/L: 15.1578

Surface and Volume Properties
Accessible surface: 493.522	Positive charged surface: 293.54	Negative charged surface: 195.457	Volume: 263.875
Hydrophobic surface: 339.03	Hydrophilic surface: 154.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02352477
NCID-ZINC01729376