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MMsINC code: MMs01895313

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

Oc1ccccc1\C=N\Nc1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C19H19N5O/c1-14-11-18(24-21-13-16-9-5-6-10-17(16)25)23-19(22-14)20-12-15-7-3-2-4-8-15/h2-11,13,25H,12H2,1H3,(H2,20,22,23,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9752 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -4.33857	SlogP: 3.81512	Reactive groups: 0

Topological Properties
Globularity: 0.0472946	Sterimol/B1: 2.17704	Sterimol/B2: 3.59717	Sterimol/B3: 3.6379
Sterimol/B4: 11.1728	Sterimol/L: 16.0435

Surface and Volume Properties
Accessible surface: 626.62	Positive charged surface: 398.403	Negative charged surface: 228.217	Volume: 332.5
Hydrophobic surface: 505.417	Hydrophilic surface: 121.203

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.