MMsINC Database Search


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

MMsINC code: MMs03098965

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C13H12N2O2/c14-13(15-17)11-3-1-9(2-4-11)10-5-7-12(16)8-6-10/h1-8,16-17H,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3258 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.51665	SlogP: 2.1537	Reactive groups: 0

Topological Properties
Globularity: 0.00169797	Sterimol/B1: 2.12927	Sterimol/B2: 2.16616	Sterimol/B3: 2.47268
Sterimol/B4: 4.86087	Sterimol/L: 15.5002

Surface and Volume Properties
Accessible surface: 442.049	Positive charged surface: 238.125	Negative charged surface: 192.853	Volume: 216.25
Hydrophobic surface: 260.101	Hydrophilic surface: 181.948

Pharmacophoric Properties
Hydrogen bond donors: 3	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.