MMsINC Database Search


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MMsINC code: MMs01765596

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

Oc1ccccc1\C=N\c1cc2c3c([nH]c2cc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2532 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -5.08425	SlogP: 4.7773	Reactive groups: 0

Topological Properties
Globularity: 0.025344	Sterimol/B1: 2.12056	Sterimol/B2: 4.24863	Sterimol/B3: 4.55607
Sterimol/B4: 4.90672	Sterimol/L: 17.6132

Surface and Volume Properties
Accessible surface: 542.362	Positive charged surface: 301.88	Negative charged surface: 228.602	Volume: 282.5
Hydrophobic surface: 468.24	Hydrophilic surface: 74.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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.