MMsINC Database Search


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MMsINC code: MMs00273445

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(CC)C(=O)/C(/NC(=O)C)=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-9,16H,3H2,1-2H3,(H,17,18)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.644 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.13502	SlogP: 2.208	Reactive groups: 0

Topological Properties
Globularity: 0.0185445	Sterimol/B1: 2.46303	Sterimol/B2: 3.3938	Sterimol/B3: 3.40563
Sterimol/B4: 6.02222	Sterimol/L: 16.3153

Surface and Volume Properties
Accessible surface: 517.683	Positive charged surface: 301.446	Negative charged surface: 210.694	Volume: 262
Hydrophobic surface: 381.998	Hydrophilic surface: 135.685

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

MMs00273446
ASINEX-ZINC02495658