PUBCHEM-ZINC05162499

MMsINC code: MMs03217978

• Type: Neutral
• Formula: C₁₆H₁₈N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)Nc1ccccc1
• InChI: InChI=1/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=103.955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.358 g/mol
• logS: -3.18474
• SlogP: -0.1409
• Reactive groups: 0

Topological Properties

• Globularity: 0.0536655
• Sterimol/B1: 3.4672
• Sterimol/B2: 3.53213
• Sterimol/B3: 3.67978
• Sterimol/B4: 5.76051
• Sterimol/L: 18.0727

Surface and Volume Properties

• Accessible surface: 591.227
• Positive charged surface: 421.686
• Negative charged surface: 169.541
• Volume: 313.125
• Hydrophobic surface: 314.824
• Hydrophilic surface: 276.403

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1