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MMsINC code: MMs02844465

Type: Neutral
Formula: C₁₅H₂₀N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1C(O)C)Cc1cnc(nc1N)N

InChI:

InChI=1/C15H20N4O3/c1-8(20)13-11(21-2)5-9(6-12(13)22-3)4-10-7-18-15(17)19-14(10)16/h5-8,20H,4H2,1-3H3,(H4,16,17,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9855 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -2.64442	SlogP: 1.39777	Reactive groups: 0

Topological Properties
Globularity: 0.13554	Sterimol/B1: 3.85278	Sterimol/B2: 3.96411	Sterimol/B3: 5.54039
Sterimol/B4: 6.3107	Sterimol/L: 14.7401

Surface and Volume Properties
Accessible surface: 546.15	Positive charged surface: 446.341	Negative charged surface: 99.809	Volume: 289
Hydrophobic surface: 319.828	Hydrophilic surface: 226.322

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.