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MMsINC code: MMs02489208

Type: Tautomer
Formula: C₁₁H₁₄N₂O₂

SMILES:

O(\C(\N)=C\C(=O)Nc1ccccc1)CC

InChI:

InChI=1/C11H14N2O2/c1-2-15-10(12)8-11(14)13-9-6-4-3-5-7-9/h3-8H,2,12H2,1H3,(H,13,14)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9566 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.25373	SlogP: 1.4617	Reactive groups: 0

Topological Properties
Globularity: 0.0269247	Sterimol/B1: 1.307	Sterimol/B2: 2.50481	Sterimol/B3: 2.91462
Sterimol/B4: 7.08516	Sterimol/L: 13.3833

Surface and Volume Properties
Accessible surface: 433.991	Positive charged surface: 291.646	Negative charged surface: 142.345	Volume: 205.5
Hydrophobic surface: 323.446	Hydrophilic surface: 110.545

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

search links for this molecule:

Parent related molecule:

MMs02489207
NCID-ZINC05722294