MMsINC Database Search


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MMsINC code: MMs00529116

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

Oc1ccccc1\C=N\n1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H14N2O/c22-19-12-6-1-7-14(19)13-20-21-17-10-4-2-8-15(17)16-9-3-5-11-18(16)21/h1-13,22H/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0958 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -5.06066	SlogP: 4.3823	Reactive groups: 0

Topological Properties
Globularity: 0.0793784	Sterimol/B1: 2.68053	Sterimol/B2: 5.05934	Sterimol/B3: 5.88445
Sterimol/B4: 6.04719	Sterimol/L: 14.588

Surface and Volume Properties
Accessible surface: 534.475	Positive charged surface: 279.019	Negative charged surface: 243.244	Volume: 284.25
Hydrophobic surface: 491.837	Hydrophilic surface: 42.638

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.