MMsINC Database Search


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

MMsINC code: MMs02629175

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O=C/1c2c(N\C\1=C/c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C17H12N2O/c20-17-13-6-2-4-8-15(13)19-16(17)9-11-10-18-14-7-3-1-5-12(11)14/h1-10,18-19H/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0769 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.26426	SlogP: 3.8172	Reactive groups: 1

Topological Properties
Globularity: 0.00938997	Sterimol/B1: 2.097	Sterimol/B2: 3.07266	Sterimol/B3: 3.41284
Sterimol/B4: 5.34213	Sterimol/L: 16.1578

Surface and Volume Properties
Accessible surface: 478.989	Positive charged surface: 251.571	Negative charged surface: 222.336	Volume: 251.375
Hydrophobic surface: 382.268	Hydrophilic surface: 96.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.