CHEMSTAR-ZINC04100250

MMsINC code: MMs01102452

• Type: Neutral
• Formula: C₁₇H₂₀N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1NCc1ccccc1)N
• InChI: InChI=1/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27)/t9-,11+,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=69.6543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.384 g/mol
• logS: -2.83176
• SlogP: -0.8418
• Reactive groups: 0

Topological Properties

• Globularity: 0.11766
• Sterimol/B1: 3.92012
• Sterimol/B2: 3.98237
• Sterimol/B3: 4.47097
• Sterimol/B4: 6.76471
• Sterimol/L: 16.6025

Surface and Volume Properties

• Accessible surface: 610.685
• Positive charged surface: 413.968
• Negative charged surface: 196.717
• Volume: 339.75
• Hydrophobic surface: 290.146
• Hydrophilic surface: 320.539

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0