MMsINC Database Search


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MMsINC code: MMs01537732

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\c1[nH]ccc1)c1ccccc1

InChI:

InChI=1/C19H14N2O/c22-19-17(13-14-7-6-12-20-14)16-10-4-5-11-18(16)21(19)15-8-2-1-3-9-15/h1-13,20H/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.265 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -4.30669	SlogP: 4.2336	Reactive groups: 0

Topological Properties
Globularity: 0.0727669	Sterimol/B1: 3.58479	Sterimol/B2: 3.71986	Sterimol/B3: 3.91057
Sterimol/B4: 6.31023	Sterimol/L: 15.9951

Surface and Volume Properties
Accessible surface: 516.848	Positive charged surface: 268.313	Negative charged surface: 248.534	Volume: 281.875
Hydrophobic surface: 451.361	Hydrophilic surface: 65.487

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