PUBCHEM-ZINC03780890

MMsINC code: MMs03075894

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CCc4c3cccc4)c2nc1
• InChI: InChI=1/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=111.222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.408 g/mol
• logS: -3.1918
• SlogP: 0.72817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0821022
• Sterimol/B1: 2.35884
• Sterimol/B2: 4.6611
• Sterimol/B3: 4.73783
• Sterimol/B4: 6.46762
• Sterimol/L: 17.3773

Surface and Volume Properties

• Accessible surface: 638.683
• Positive charged surface: 466.027
• Negative charged surface: 172.656
• Volume: 347.375
• Hydrophobic surface: 415.866
• Hydrophilic surface: 222.817

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0