MMsINC Database Search


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

MMsINC code: MMs02714023

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(NCc1cccnc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C19H16N2O/c22-19(21-14-15-7-6-12-20-13-15)18-11-5-4-10-17(18)16-8-2-1-3-9-16/h1-13H,14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7543 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.46715	SlogP: 3.945	Reactive groups: 0

Topological Properties
Globularity: 0.0733661	Sterimol/B1: 2.45184	Sterimol/B2: 3.29092	Sterimol/B3: 3.91379
Sterimol/B4: 8.75553	Sterimol/L: 15.4897

Surface and Volume Properties
Accessible surface: 549.276	Positive charged surface: 344.413	Negative charged surface: 202.506	Volume: 289.875
Hydrophobic surface: 508.949	Hydrophilic surface: 40.327

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.