MMsINC Database Search


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MMsINC code: MMs02332029

Type: Tautomer
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(/C(/N(C)C)=C(/O)\N)c1ccccc1

InChI:

InChI=1/C11H14N2O2/c1-13(2)9(11(12)15)10(14)8-6-4-3-5-7-8/h3-7,15H,12H2,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.999 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.58045	SlogP: 1.1167	Reactive groups: 1

Topological Properties
Globularity: 0.113323	Sterimol/B1: 2.07554	Sterimol/B2: 2.57422	Sterimol/B3: 4.76465
Sterimol/B4: 5.85332	Sterimol/L: 11.988

Surface and Volume Properties
Accessible surface: 398.598	Positive charged surface: 278.961	Negative charged surface: 119.637	Volume: 202.5
Hydrophobic surface: 287.812	Hydrophilic surface: 110.786

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02332026
NCID-ZINC01702800