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MMsINC code: MMs00366369

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

O(CC(O)=O)c1cc(ccc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13N3O3/c19-10-13(18-20-15-6-1-2-7-16(15)21-18)8-12-4-3-5-14(9-12)24-11-17(22)23/h1-9H,11H2,(H,20,21)(H,22,23)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4907 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -4.31686	SlogP: 3.09048	Reactive groups: 0

Topological Properties
Globularity: 0.0153132	Sterimol/B1: 2.70187	Sterimol/B2: 3.44482	Sterimol/B3: 3.58526
Sterimol/B4: 6.18238	Sterimol/L: 18.5426

Surface and Volume Properties
Accessible surface: 572.975	Positive charged surface: 313.316	Negative charged surface: 259.66	Volume: 294.5
Hydrophobic surface: 373.907	Hydrophilic surface: 199.068

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

MMs00366370
ASINEX-ZINC04725888