MMsINC Database Search


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MMsINC code: MMs00090674

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

O=C1N(N=C(c2c1cccc2)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H14N2O/c1-13-17-8-4-5-9-18(17)19(22)21(20-13)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.739 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -5.79456	SlogP: 4.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0400882	Sterimol/B1: 2.36686	Sterimol/B2: 2.57108	Sterimol/B3: 3.90359
Sterimol/B4: 7.2059	Sterimol/L: 16.2766

Surface and Volume Properties
Accessible surface: 513.231	Positive charged surface: 277.216	Negative charged surface: 226.249	Volume: 279.875
Hydrophobic surface: 470.877	Hydrophilic surface: 42.354

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.