MMsINC Database Search


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MMsINC code: MMs01074724

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

Oc1cc(C)c(cc1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C15H12N2O/c1-10-8-11(18)6-7-12(10)15-9-16-13-4-2-3-5-14(13)17-15/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6264 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.19123	SlogP: 3.31082	Reactive groups: 0

Topological Properties
Globularity: 0.045414	Sterimol/B1: 2.09761	Sterimol/B2: 2.14704	Sterimol/B3: 3.65568
Sterimol/B4: 5.90761	Sterimol/L: 14.7832

Surface and Volume Properties
Accessible surface: 450.997	Positive charged surface: 266.358	Negative charged surface: 180.737	Volume: 230.875
Hydrophobic surface: 364.493	Hydrophilic surface: 86.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.