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MMsINC code: MMs02372004

Type: Neutral
Formula: C₁₆H₁₁N₃O₄

SMILES:

OC(=O)c1nc2c(nc1Nc1ccc(cc1)C(O)=O)cccc2

InChI:

InChI=1/C16H11N3O4/c20-15(21)9-5-7-10(8-6-9)17-14-13(16(22)23)18-11-3-1-2-4-12(11)19-14/h1-8H,(H,17,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.056 kcal/mol

Physical Properties
Molecular Weight: 309.281 g/mol	logS: -2.70738	SlogP: 2.7698	Reactive groups: 0

Topological Properties
Globularity: 0.0267645	Sterimol/B1: 2.60372	Sterimol/B2: 2.98458	Sterimol/B3: 3.22883
Sterimol/B4: 8.46279	Sterimol/L: 14.8334

Surface and Volume Properties
Accessible surface: 519.974	Positive charged surface: 290.836	Negative charged surface: 229.137	Volume: 268.5
Hydrophobic surface: 281.207	Hydrophilic surface: 238.767

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02372005
NCID-ZINC01855919