IBS-ZINC00519310

MMsINC code: MMs01744281

• Type: Neutral
• Formula: C₁₂H₁₈N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N(C)C
• InChI: InChI=1/C12H18N6O4/c1-17(2)12-16-6-9(13)14-4-15-10(6)18(12)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,13,14,15)/t5-,7-,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=120.469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.314 g/mol
• logS: -1.49183
• SlogP: -1.8185
• Reactive groups: 0

Topological Properties

• Globularity: 0.173578
• Sterimol/B1: 2.55201
• Sterimol/B2: 3.27526
• Sterimol/B3: 4.70082
• Sterimol/B4: 8.57771
• Sterimol/L: 12.5574

Surface and Volume Properties

• Accessible surface: 527.602
• Positive charged surface: 446.268
• Negative charged surface: 81.3339
• Volume: 273.375
• Hydrophobic surface: 249.892
• Hydrophilic surface: 277.71

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