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MMsINC code: MMs01948442

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(NCCc1n2c(nn1)C=CC=C2)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N5O/c25-19(9-8-14-13-21-16-6-2-1-5-15(14)16)20-11-10-18-23-22-17-7-3-4-12-24(17)18/h1-7,12-13,21H,8-11H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5693 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -2.65061	SlogP: 2.54834	Reactive groups: 0

Topological Properties
Globularity: 0.0230046	Sterimol/B1: 2.5571	Sterimol/B2: 3.26019	Sterimol/B3: 3.33838
Sterimol/B4: 6.64013	Sterimol/L: 19.88

Surface and Volume Properties
Accessible surface: 616.876	Positive charged surface: 361.69	Negative charged surface: 250.467	Volume: 323.625
Hydrophobic surface: 474.801	Hydrophilic surface: 142.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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.