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MMsINC code: MMs03418252

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1cc(cc(OC)c1-n1cccc1)Cc1cnc(nc1N)N

InChI:

InChI=1/C17H19N5O2/c1-23-13-8-11(7-12-10-20-17(19)21-16(12)18)9-14(24-2)15(13)22-5-3-4-6-22/h3-6,8-10H,7H2,1-2H3,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7042 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -2.70728	SlogP: 2.03967	Reactive groups: 0

Topological Properties
Globularity: 0.153518	Sterimol/B1: 2.34232	Sterimol/B2: 3.2688	Sterimol/B3: 4.91807
Sterimol/B4: 9.48556	Sterimol/L: 15.5879

Surface and Volume Properties
Accessible surface: 577.072	Positive charged surface: 439.923	Negative charged surface: 137.148	Volume: 309.75
Hydrophobic surface: 388.837	Hydrophilic surface: 188.235

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.