MMsINC Database Search


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MMsINC code: MMs00121910

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1ccncc1)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.15 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -3.80066	SlogP: 3.8522	Reactive groups: 0

Topological Properties
Globularity: 0.212184	Sterimol/B1: 2.20714	Sterimol/B2: 4.08327	Sterimol/B3: 4.17216
Sterimol/B4: 9.058	Sterimol/L: 13.6279

Surface and Volume Properties
Accessible surface: 538.297	Positive charged surface: 330.028	Negative charged surface: 208.269	Volume: 291.5
Hydrophobic surface: 496.764	Hydrophilic surface: 41.533

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

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Ions/Tautomers related molecules: no related molecules available.