PUBCHEM-ZINC03870835

MMsINC code: MMs03079961

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=104.59 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: 0.0529505
• Sterimol/B1: 3.53525
• Sterimol/B2: 3.92636
• Sterimol/B3: 3.9535
• Sterimol/B4: 6.14581
• Sterimol/L: 18.2185

Surface and Volume Properties

• Accessible surface: 595.154
• Positive charged surface: 430.47
• Negative charged surface: 164.684
• Volume: 314.25
• Hydrophobic surface: 327.362
• Hydrophilic surface: 267.792

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