NCID-ZINC04353410

MMsINC code: MMs02383788

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₄
• SMILES: O1C(C)C(O)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N
• InChI: InChI=1/C11H16N6O4/c1-3-5(18)6(19)7(20)10(21-3)17-2-14-4-8(12)15-11(13)16-9(4)17/h2-3,5-7,10,18-20H,1H3,(H4,12,13,15,16)/t3-,5+,6-,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=53.5726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.287 g/mol
• logS: -1.61251
• SlogP: -1.9138
• Reactive groups: 0

Topological Properties

• Globularity: 0.134354
• Sterimol/B1: 2.46682
• Sterimol/B2: 4.28529
• Sterimol/B3: 5.0014
• Sterimol/B4: 6.03591
• Sterimol/L: 14.1952

Surface and Volume Properties

• Accessible surface: 489.385
• Positive charged surface: 379.923
• Negative charged surface: 109.463
• Volume: 248.5
• Hydrophobic surface: 146.704
• Hydrophilic surface: 342.681

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1