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MMsINC code: MMs01011346

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C21H17N3O4/c1-27-14-7-3-12(4-8-14)17-11-16(21(25)26)18-19(23-24-20(18)22-17)13-5-9-15(28-2)10-6-13/h3-11H,1-2H3,(H,25,26)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.057 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -6.50704	SlogP: 4.0073	Reactive groups: 0

Topological Properties
Globularity: 0.0174442	Sterimol/B1: 3.00345	Sterimol/B2: 3.03185	Sterimol/B3: 3.08808
Sterimol/B4: 6.81653	Sterimol/L: 20.15

Surface and Volume Properties
Accessible surface: 615.487	Positive charged surface: 401.242	Negative charged surface: 204.094	Volume: 344.25
Hydrophobic surface: 435.898	Hydrophilic surface: 179.589

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs01011347
CHEMDIV-ZINC06748950