MMsINC Database Search


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MMsINC code: MMs02759214

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

Oc1ccc(cc1)\C=N\n1c2c(c3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5321 kcal/mol

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

Topological Properties
Globularity: 0.0578488	Sterimol/B1: 2.96186	Sterimol/B2: 3.75059	Sterimol/B3: 3.80829
Sterimol/B4: 8.97106	Sterimol/L: 15.166

Surface and Volume Properties
Accessible surface: 539.859	Positive charged surface: 281.289	Negative charged surface: 247.713	Volume: 283.75
Hydrophobic surface: 479.699	Hydrophilic surface: 60.16

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.