LOPAC-ZINC03995401

MMsINC code: MMs02126129

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₄
• SMILES: O1C(C(=O)NCC)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1

Potential Energy
Epot(MMFF94)=77.5037 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.298 g/mol
• logS: -1.665
• SlogP: -1.7407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0318559
• Sterimol/B1: 2.93679
• Sterimol/B2: 3.12862
• Sterimol/B3: 3.43104
• Sterimol/B4: 4.76915
• Sterimol/L: 17.3203

Surface and Volume Properties

• Accessible surface: 526.165
• Positive charged surface: 401.724
• Negative charged surface: 124.441
• Volume: 264.75
• Hydrophobic surface: 225.892
• Hydrophilic surface: 300.273

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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