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MMsINC code: MMs00366370

Type: Ionized
Formula: C₁₈H₁₂N₃O₃-

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)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0642 kcal/mol

Physical Properties
Molecular Weight: 318.312 g/mol	logS: -4.57731	SlogP: 1.75578	Reactive groups: 0

Topological Properties
Globularity: 0.0459807	Sterimol/B1: 3.49235	Sterimol/B2: 3.61795	Sterimol/B3: 4.50541
Sterimol/B4: 5.10006	Sterimol/L: 18.0364

Surface and Volume Properties
Accessible surface: 578.335	Positive charged surface: 293.121	Negative charged surface: 285.214	Volume: 295
Hydrophobic surface: 379.713	Hydrophilic surface: 198.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00366369
ASINEX-ZINC04725888