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MMsINC code: MMs03203475

Type: Tautomer
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C(=O)C(N\C=C/C=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H16N2O3/c1-20-15(19)14(16-7-4-8-18)9-11-10-17-13-6-3-2-5-12(11)13/h2-8,10,14,16-17H,9H2,1H3/b7-4-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9359 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.19004	SlogP: 1.55417	Reactive groups: 1

Topological Properties
Globularity: 0.118477	Sterimol/B1: 2.8027	Sterimol/B2: 4.19003	Sterimol/B3: 4.19166
Sterimol/B4: 6.79871	Sterimol/L: 14.1165

Surface and Volume Properties
Accessible surface: 496.053	Positive charged surface: 314.098	Negative charged surface: 179.41	Volume: 263.875
Hydrophobic surface: 361.638	Hydrophilic surface: 134.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03203474
PUBCHEM-ZINC05115601