MMsINC Database Search


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

MMsINC code: MMs01294526

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C(=O)c1ccccc1)c1cc2ncn(c2cc1)C

InChI:

InChI=1/C15H12N2O2/c1-17-10-16-13-9-12(7-8-14(13)17)19-15(18)11-5-3-2-4-6-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7655 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.81265	SlogP: 3.1517	Reactive groups: 0

Topological Properties
Globularity: 0.043604	Sterimol/B1: 2.69957	Sterimol/B2: 3.46917	Sterimol/B3: 3.49686
Sterimol/B4: 4.00193	Sterimol/L: 16.3538

Surface and Volume Properties
Accessible surface: 485.351	Positive charged surface: 302.296	Negative charged surface: 183.056	Volume: 241.875
Hydrophobic surface: 426.69	Hydrophilic surface: 58.661

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.