NCID-ZINC05386562

MMsINC code: MMs02457729

• Type: Neutral
• Formula: C₁₂H₁₄N₄O₆
• SMILES: O1C(CCC(O)=O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C12H14N4O6/c17-6(18)2-1-5-8(19)9(20)12(22-5)16-4-15-7-10(16)13-3-14-11(7)21/h3-5,8-9,12,19-20H,1-2H2,(H,17,18)(H,13,14,21)/t5-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=86.3563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.266 g/mol
• logS: -0.8968
• SlogP: -1.1342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575635
• Sterimol/B1: 2.73612
• Sterimol/B2: 3.9668
• Sterimol/B3: 4.58259
• Sterimol/B4: 4.76213
• Sterimol/L: 15.5194

Surface and Volume Properties

• Accessible surface: 495.281
• Positive charged surface: 346.259
• Negative charged surface: 149.022
• Volume: 251.875
• Hydrophobic surface: 174.668
• Hydrophilic surface: 320.613

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: 0
• Oprea's lead like rule: 1