PUBCHEM-ZINC05975145

MMsINC code: MMs03470819

• Type: Neutral
• Formula: C₁₅H₂₀N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nccc(NC3CCC3)c2nc1
• InChI: InChI=1/C15H20N4O4/c20-6-10-12(21)13(22)15(23-10)19-7-17-11-9(4-5-16-14(11)19)18-8-2-1-3-8/h4-5,7-8,10,12-13,15,20-22H,1-3,6H2,(H,16,18)/t10-,12-,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=111.396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.349 g/mol
• logS: -1.79271
• SlogP: 0.1027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0402201
• Sterimol/B1: 2.89049
• Sterimol/B2: 3.277
• Sterimol/B3: 3.87344
• Sterimol/B4: 6.40832
• Sterimol/L: 16.6507

Surface and Volume Properties

• Accessible surface: 562.58
• Positive charged surface: 316.647
• Negative charged surface: 83.704
• Volume: 292.5
• Hydrophobic surface: 377.724
• Hydrophilic surface: 184.856

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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