MMsINC Database Search


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

MMsINC code: MMs00018612

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

Oc1cc(nc2c1cc(N)cc2)-c1ccccc1

InChI:

InChI=1/C15H12N2O/c16-11-6-7-13-12(8-11)15(18)9-14(17-13)10-4-2-1-3-5-10/h1-9H,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4194 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.72753	SlogP: 3.1896	Reactive groups: 0

Topological Properties
Globularity: 0.00170943	Sterimol/B1: 2.13148	Sterimol/B2: 2.19943	Sterimol/B3: 3.81961
Sterimol/B4: 5.23857	Sterimol/L: 14.9897

Surface and Volume Properties
Accessible surface: 457.87	Positive charged surface: 254.942	Negative charged surface: 191.856	Volume: 228.875
Hydrophobic surface: 332.102	Hydrophilic surface: 125.768

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:

Ions/Tautomers related molecules: no related molecules available.