MMsINC Database Search


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MMsINC code: MMs01626397

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O=C1N(C(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)CC1

InChI:

InChI=1/C15H14N2O4/c18-13-5-6-14(19)17(13)12(15(20)21)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8702 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.07222	SlogP: 1.31257	Reactive groups: 0

Topological Properties
Globularity: 0.18338	Sterimol/B1: 2.45869	Sterimol/B2: 3.91058	Sterimol/B3: 5.36392
Sterimol/B4: 6.30849	Sterimol/L: 12.5567

Surface and Volume Properties
Accessible surface: 455.819	Positive charged surface: 254.311	Negative charged surface: 198.712	Volume: 254
Hydrophobic surface: 270.485	Hydrophilic surface: 185.334

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01626398
ENAMINE-ZINC05602444