MMsINC Database Search


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MMsINC code: MMs02698635

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cnc(nc1C)-c1ccccc1

InChI:

InChI=1/C22H17N3O/c1-15-19(14-23-21(24-15)17-9-3-2-4-10-17)22(26)25-20-13-7-11-16-8-5-6-12-18(16)20/h2-14H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.486 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -7.13466	SlogP: 4.85752	Reactive groups: 0

Topological Properties
Globularity: 0.011191	Sterimol/B1: 2.04302	Sterimol/B2: 2.10325	Sterimol/B3: 3.27113
Sterimol/B4: 8.32327	Sterimol/L: 18.7457

Surface and Volume Properties
Accessible surface: 599.586	Positive charged surface: 338.269	Negative charged surface: 245.877	Volume: 333.25
Hydrophobic surface: 559.719	Hydrophilic surface: 39.867

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.