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MMsINC code: MMs00480532

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1n(nc(c1)C(O)=O)-c1ccc(N)cc1

InChI:

InChI=1/C17H13N3O4/c18-11-2-4-12(5-3-11)20-14(8-13(19-20)17(21)22)10-1-6-15-16(7-10)24-9-23-15/h1-8H,9,18H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.983 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -3.73227	SlogP: 2.5484	Reactive groups: 0

Topological Properties
Globularity: 0.0533717	Sterimol/B1: 2.11326	Sterimol/B2: 3.72318	Sterimol/B3: 3.81019
Sterimol/B4: 9.77105	Sterimol/L: 13.4442

Surface and Volume Properties
Accessible surface: 535.533	Positive charged surface: 318.611	Negative charged surface: 216.921	Volume: 284.625
Hydrophobic surface: 288.734	Hydrophilic surface: 246.799

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00480533
AURORAFEINCHEMIE-ZINC06733664