NCID-ZINC05392847

MMsINC code: MMs02458486

• Type: Neutral
• Formula: C₁₆H₁₈N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(Nc3ccccc3)c2nc1)N
• InChI: InChI=1/C16H18N6O4/c17-16-20-13(19-8-4-2-1-3-5-8)10-14(21-16)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)=95.1435 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: 0.0448685
• Sterimol/B1: 3.66572
• Sterimol/B2: 3.69638
• Sterimol/B3: 4.10519
• Sterimol/B4: 5.25822
• Sterimol/L: 18.0805

Surface and Volume Properties

• Accessible surface: 589.218
• Positive charged surface: 428.877
• Negative charged surface: 160.341
• Volume: 314.25
• Hydrophobic surface: 323.251
• Hydrophilic surface: 265.967

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