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CHEMBRIDGE-ZINC04810729

MMsINC code: MMs00789281

Type: Ionized
Formula: C₂₁H₁₈N₃O₄-

SMILES:

O(CC(=O)[O-])c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C21H19N3O4/c1-12-7-16-17(8-13(12)2)24-21(23-16)15(10-22)9-14-5-4-6-18(27-3)20(14)28-11-19(25)26/h4-9H,11H2,1-3H3,(H,23,24)(H,25,26)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0882 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.392 g/mol	logS: -5.57553	SlogP: 2.38122	Reactive groups: 0

Topological Properties
Globularity: 0.0238606	Sterimol/B1: 2.56758	Sterimol/B2: 3.83741	Sterimol/B3: 4.67179
Sterimol/B4: 6.72189	Sterimol/L: 17.8489

Surface and Volume Properties
Accessible surface: 627.127	Positive charged surface: 372.61	Negative charged surface: 254.517	Volume: 353.25
Hydrophobic surface: 466.545	Hydrophilic surface: 160.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00789280
CHEMBRIDGE-ZINC04810729