NCID-ZINC05030551

MMsINC code: MMs02430624

• Type: Neutral
• Formula: C₁₇H₂₀N₆O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(N)N(N)C(=O)c2nc1OCc1ccccc1
• InChI: InChI=1/C17H20N6O6/c18-16-21-13-10(14(27)23(16)19)20-17(28-7-8-4-2-1-3-5-8)22(13)15-12(26)11(25)9(6-24)29-15/h1-5,9,11-12,15,24-26H,6-7,19H2,(H2,18,21)/t9-,11+,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=120.941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.383 g/mol
• logS: -3.06561
• SlogP: -1.2888
• Reactive groups: 0

Topological Properties

• Globularity: 0.105552
• Sterimol/B1: 2.94795
• Sterimol/B2: 3.9275
• Sterimol/B3: 4.48328
• Sterimol/B4: 7.40131
• Sterimol/L: 16.4572

Surface and Volume Properties

• Accessible surface: 628.162
• Positive charged surface: 436.704
• Negative charged surface: 191.458
• Volume: 345
• Hydrophobic surface: 290.645
• Hydrophilic surface: 337.517

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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