MMsINC Database Search


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

MMsINC code: MMs01804436

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O(CC)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C12H13NO/c1-3-14-11-6-4-5-10-8-7-9(2)13-12(10)11/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.065 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.6644	SlogP: 2.94192	Reactive groups: 0

Topological Properties
Globularity: 0.0227856	Sterimol/B1: 2.37941	Sterimol/B2: 2.50876	Sterimol/B3: 3.00662
Sterimol/B4: 6.98559	Sterimol/L: 12.2284

Surface and Volume Properties
Accessible surface: 415.883	Positive charged surface: 265.937	Negative charged surface: 144.41	Volume: 196.25
Hydrophobic surface: 371.37	Hydrophilic surface: 44.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.