MMsINC Database Search


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MMsINC code: MMs01232884

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ccncc1)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.424 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.24092	SlogP: 4.85752	Reactive groups: 0

Topological Properties
Globularity: 0.0606015	Sterimol/B1: 3.06888	Sterimol/B2: 3.07521	Sterimol/B3: 3.89828
Sterimol/B4: 9.00328	Sterimol/L: 16.2432

Surface and Volume Properties
Accessible surface: 590.551	Positive charged surface: 351.536	Negative charged surface: 232.404	Volume: 334.5
Hydrophobic surface: 524.722	Hydrophilic surface: 65.829

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.