MMsINC Database Search


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MMsINC code: MMs02598931

Type: Neutral
Formula: C₁₇H₁₂N₂O₅

SMILES:

Oc1ccc(Nc2c3cc(ccc3ncc2C(O)=O)C(O)=O)cc1

InChI:

InChI=1/C17H12N2O5/c20-11-4-2-10(3-5-11)19-15-12-7-9(16(21)22)1-6-14(12)18-8-13(15)17(23)24/h1-8,20H,(H,18,19)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7421 kcal/mol

Physical Properties
Molecular Weight: 324.292 g/mol	logS: -3.17059	SlogP: 3.0804	Reactive groups: 0

Topological Properties
Globularity: 0.143408	Sterimol/B1: 2.56458	Sterimol/B2: 3.66198	Sterimol/B3: 5.3349
Sterimol/B4: 7.30747	Sterimol/L: 13.0574

Surface and Volume Properties
Accessible surface: 522.584	Positive charged surface: 314.24	Negative charged surface: 205.562	Volume: 281.25
Hydrophobic surface: 261.994	Hydrophilic surface: 260.59

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02598932
OTAVA-ZINC05510814