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MMsINC code: MMs00433737

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O(CC(O)=O)c1ccccc1\C=N\N=C/1\c2c(N(C)C\1=O)cccc2

InChI:

InChI=1/C18H15N3O4/c1-21-14-8-4-3-7-13(14)17(18(21)24)20-19-10-12-6-2-5-9-15(12)25-11-16(22)23/h2-10H,11H2,1H3,(H,22,23)/b19-10+,20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.616 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.08286	SlogP: 1.9496	Reactive groups: 0

Topological Properties
Globularity: 0.00453825	Sterimol/B1: 2.52095	Sterimol/B2: 2.55591	Sterimol/B3: 2.85766
Sterimol/B4: 7.83091	Sterimol/L: 16.8491

Surface and Volume Properties
Accessible surface: 591.816	Positive charged surface: 357.963	Negative charged surface: 233.853	Volume: 310
Hydrophobic surface: 393.218	Hydrophilic surface: 198.598

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00433738
ASINEX-ZINC05005509