PUBCHEM-ZINC06228318

MMsINC code: MMs03623312

• Type: Neutral
• Formula: C₁₈H₂₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(NC(=O)c2nc1CCc1ccccc1)N
• InChI: InChI=1/C18H23N5O5/c19-18-21-15-12(16(27)22-18)20-11(7-6-9-4-2-1-3-5-9)23(15)17-14(26)13(25)10(8-24)28-17/h1-5,10,13-14,17-18,21,24-26H,6-8,19H2,(H,22,27)/t10-,13+,14+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=127.162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.412 g/mol
• logS: -0.82738
• SlogP: -1.22716
• Reactive groups: 0

Topological Properties

• Globularity: 0.109538
• Sterimol/B1: 3.95723
• Sterimol/B2: 4.1746
• Sterimol/B3: 5.05148
• Sterimol/B4: 6.47533
• Sterimol/L: 16.522

Surface and Volume Properties

• Accessible surface: 621.176
• Positive charged surface: 413.695
• Negative charged surface: 207.482
• Volume: 347.5
• Hydrophobic surface: 328.334
• Hydrophilic surface: 292.842

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 0