MMsINC Database Search


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MMsINC code: MMs01079688

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C/1c2c(N(C)\C\1=N/c1ccccc1)cccc2

InChI:

InChI=1/C15H12N2O/c1-17-13-10-6-5-9-12(13)14(18)15(17)16-11-7-3-2-4-8-11/h2-10H,1H3/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.107 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.85336	SlogP: 3.0493	Reactive groups: 0

Topological Properties
Globularity: 0.0773304	Sterimol/B1: 2.76177	Sterimol/B2: 2.98452	Sterimol/B3: 3.87705
Sterimol/B4: 6.02159	Sterimol/L: 13.9198

Surface and Volume Properties
Accessible surface: 440.255	Positive charged surface: 252.776	Negative charged surface: 187.479	Volume: 231.875
Hydrophobic surface: 374.886	Hydrophilic surface: 65.369

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.