MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02256168

Type: Tautomer
Formula: C₁₁H₁₂N₂O₂

SMILES:

OC=1N(NC(=O)C=1CC)c1ccccc1

InChI:

InChI=1/C11H12N2O2/c1-2-9-10(14)12-13(11(9)15)8-6-4-3-5-7-8/h3-7,15H,2H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.723 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.27671	SlogP: 1.7174	Reactive groups: 0

Topological Properties
Globularity: 0.0779001	Sterimol/B1: 2.30492	Sterimol/B2: 3.359	Sterimol/B3: 4.01307
Sterimol/B4: 4.1224	Sterimol/L: 13.2694

Surface and Volume Properties
Accessible surface: 409.119	Positive charged surface: 242.523	Negative charged surface: 166.596	Volume: 196.625
Hydrophobic surface: 285.323	Hydrophilic surface: 123.796

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:

MMs02256167
NCID-ZINC01603495