NCID-ZINC05030536

MMsINC code: MMs02430616

• 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)=101.21 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: 0.0981202
• Sterimol/B1: 3.21359
• Sterimol/B2: 4.02022
• Sterimol/B3: 4.40384
• Sterimol/B4: 6.92783
• Sterimol/L: 16.7007

Surface and Volume Properties

• Accessible surface: 634.068
• Positive charged surface: 459.148
• Negative charged surface: 174.92
• Volume: 350.625
• Hydrophobic surface: 375.618
• Hydrophilic surface: 258.45

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