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MMsINC code: MMs00543823

Type: Neutral
Formula: C₁₈H₁₄N₆O₄

SMILES:

o1nc(-c2nc3c(n2CC(=O)Nc2ccccc2C(O)=O)cccc3)c(n1)N

InChI:

InChI=1/C18H14N6O4/c19-16-15(22-28-23-16)17-21-12-7-3-4-8-13(12)24(17)9-14(25)20-11-6-2-1-5-10(11)18(26)27/h1-8H,9H2,(H2,19,23)(H,20,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.332 kcal/mol

Physical Properties
Molecular Weight: 378.348 g/mol	logS: -4.99019	SlogP: 2.2718	Reactive groups: 0

Topological Properties
Globularity: 0.130025	Sterimol/B1: 2.49336	Sterimol/B2: 4.49072	Sterimol/B3: 5.72011
Sterimol/B4: 7.72006	Sterimol/L: 14.7615

Surface and Volume Properties
Accessible surface: 599.866	Positive charged surface: 357.2	Negative charged surface: 242.666	Volume: 323.75
Hydrophobic surface: 335.657	Hydrophilic surface: 264.209

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00543824
CHEMBLOCK-ZINC04148517