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MMsINC code: MMs02294272

Type: Tautomer
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(NCc1nc(ccc1)C)\C=C(\O)/C

InChI:

InChI=1/C11H14N2O2/c1-8-4-3-5-10(13-8)7-12-11(15)6-9(2)14/h3-6,14H,7H2,1-2H3,(H,12,15)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6834 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.92644	SlogP: 1.73442	Reactive groups: 0

Topological Properties
Globularity: 0.0671802	Sterimol/B1: 2.31712	Sterimol/B2: 3.02485	Sterimol/B3: 3.6529
Sterimol/B4: 6.01657	Sterimol/L: 14.0363

Surface and Volume Properties
Accessible surface: 450.392	Positive charged surface: 281.814	Negative charged surface: 168.578	Volume: 207.375
Hydrophobic surface: 350.044	Hydrophilic surface: 100.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02294268
NCID-ZINC01655671