NCID-ZINC05030538

MMsINC code: MMs02430617

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(N)N(C)C(=O)c2nc1OCc1ccccc1
• InChI: InChI=1/C18H21N5O6/c1-22-15(27)11-14(21-17(22)19)23(16-13(26)12(25)10(7-24)29-16)18(20-11)28-8-9-5-3-2-4-6-9/h2-6,10,12-13,16,24-26H,7-8H2,1H3,(H2,19,21)/t10-,12+,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=110.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.395 g/mol
• logS: -2.97969
• SlogP: -0.5327
• Reactive groups: 0

Topological Properties

• Globularity: 0.100289
• Sterimol/B1: 2.56594
• Sterimol/B2: 2.75034
• Sterimol/B3: 5.03494
• Sterimol/B4: 9.12061
• Sterimol/L: 16.6057

Surface and Volume Properties

• Accessible surface: 642.274
• Positive charged surface: 452.752
• Negative charged surface: 189.522
• Volume: 349.25
• Hydrophobic surface: 377.573
• Hydrophilic surface: 264.701

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 1