MMsINC Database Search


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

MMsINC code: MMs00657277

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(CC)c1c2nc(ccc2ccc1)C=O

InChI:

InChI=1/C12H11NO2/c1-2-15-11-5-3-4-9-6-7-10(8-14)13-12(9)11/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9052 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.51004	SlogP: 2.446	Reactive groups: 1

Topological Properties
Globularity: 0.0158142	Sterimol/B1: 2.37739	Sterimol/B2: 2.38004	Sterimol/B3: 4.01424
Sterimol/B4: 6.72638	Sterimol/L: 12.3133

Surface and Volume Properties
Accessible surface: 418.967	Positive charged surface: 257.314	Negative charged surface: 156.118	Volume: 197.625
Hydrophobic surface: 299.25	Hydrophilic surface: 119.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.