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MMsINC code: MMs01249217

Type: Neutral
Formula: C₁₈H₁₄N₄O₄

SMILES:

OC(=O)c1ccccc1Nc1nc(ncc1)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H14N4O4/c23-16(24)11-5-1-3-7-13(11)20-15-9-10-19-18(22-15)21-14-8-4-2-6-12(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0216 kcal/mol

Physical Properties
Molecular Weight: 350.334 g/mol	logS: -4.38018	SlogP: 3.3602	Reactive groups: 0

Topological Properties
Globularity: 0.065535	Sterimol/B1: 3.55002	Sterimol/B2: 3.83063	Sterimol/B3: 4.05521
Sterimol/B4: 5.55743	Sterimol/L: 16.7514

Surface and Volume Properties
Accessible surface: 581.742	Positive charged surface: 360.172	Negative charged surface: 221.57	Volume: 308.25
Hydrophobic surface: 356.755	Hydrophilic surface: 224.987

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

MMs01249218
ENAMINE-ZINC02279430