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MMsINC code: MMs03107778

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1cc2c([nH]cc2CCNc2ncncc2-c2cccnc2)cc1

InChI:

InChI=1/C20H19N5O/c1-26-16-4-5-19-17(9-16)15(11-24-19)6-8-23-20-18(12-22-13-25-20)14-3-2-7-21-10-14/h2-5,7,9-13,24H,6,8H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7449 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -3.73335	SlogP: 3.68307	Reactive groups: 0

Topological Properties
Globularity: 0.146678	Sterimol/B1: 2.56466	Sterimol/B2: 4.82077	Sterimol/B3: 6.49769
Sterimol/B4: 8.31101	Sterimol/L: 15.6989

Surface and Volume Properties
Accessible surface: 627.656	Positive charged surface: 455.502	Negative charged surface: 162.304	Volume: 335.375
Hydrophobic surface: 483.497	Hydrophilic surface: 144.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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.