MMsINC Database Search


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MMsINC code: MMs02629455

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1nc2c(n1C)cccc2

InChI:

InChI=1/C19H15N3O/c1-22-17-9-5-4-8-16(17)21-19(22)20-12-15-14-7-3-2-6-13(14)10-11-18(15)23/h2-12,23H,1H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5498 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.741	SlogP: 4.5419	Reactive groups: 0

Topological Properties
Globularity: 0.00361956	Sterimol/B1: 2.11119	Sterimol/B2: 2.41228	Sterimol/B3: 2.50652
Sterimol/B4: 7.6706	Sterimol/L: 16.6676

Surface and Volume Properties
Accessible surface: 542.628	Positive charged surface: 328.522	Negative charged surface: 202.895	Volume: 295
Hydrophobic surface: 467.884	Hydrophilic surface: 74.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.