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MMsINC code: MMs00370125

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(Nc1ccc(N=Nc2ccccc2C)cc1C)c1n(ncc1)C

InChI:

InChI=1/C19H19N5O/c1-13-6-4-5-7-17(13)23-22-15-8-9-16(14(2)12-15)21-19(25)18-10-11-20-24(18)3/h4-12H,1-3H3,(H,21,25)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7969 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -4.05158	SlogP: 5.06384	Reactive groups: 0

Topological Properties
Globularity: 0.0123539	Sterimol/B1: 2.23094	Sterimol/B2: 2.57798	Sterimol/B3: 3.09221
Sterimol/B4: 7.52287	Sterimol/L: 19.3291

Surface and Volume Properties
Accessible surface: 606.868	Positive charged surface: 370.163	Negative charged surface: 236.704	Volume: 327.5
Hydrophobic surface: 551.92	Hydrophilic surface: 54.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.