MMsINC Database Search


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

MMsINC code: MMs03944456

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O(C)c1ccc(cc1)-c1ccc(nc1)N

InChI:

InChI=1/C12H12N2O/c1-15-11-5-2-9(3-6-11)10-4-7-12(13)14-8-10/h2-8H,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9689 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.63564	SlogP: 2.3394	Reactive groups: 0

Topological Properties
Globularity: 0.00480347	Sterimol/B1: 2.37421	Sterimol/B2: 2.37492	Sterimol/B3: 3.07466
Sterimol/B4: 4.68861	Sterimol/L: 14.9532

Surface and Volume Properties
Accessible surface: 419.044	Positive charged surface: 274.84	Negative charged surface: 132.55	Volume: 202.25
Hydrophobic surface: 317.146	Hydrophilic surface: 101.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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.