MMsINC Database Search


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MMsINC code: MMs02129258

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)C

InChI:

InChI=1/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.043 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.7974	SlogP: 2.5004	Reactive groups: 0

Topological Properties
Globularity: 0.153804	Sterimol/B1: 2.09069	Sterimol/B2: 4.08311	Sterimol/B3: 5.11611
Sterimol/B4: 5.94016	Sterimol/L: 12.7054

Surface and Volume Properties
Accessible surface: 462.207	Positive charged surface: 289.726	Negative charged surface: 172.481	Volume: 247.75
Hydrophobic surface: 413.851	Hydrophilic surface: 48.356

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

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Ions/Tautomers related molecules: no related molecules available.