NCID-ZINC04429699

MMsINC code: MMs02387670

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₄
• SMILES: O1C(C(O)C)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N
• InChI: InChI=1/C11H16N6O4/c1-3(18)7-5(19)6(20)10(21-7)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-/m1/s1

Potential Energy
Epot(MMFF94)=65.3502 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: 0.107696
• Sterimol/B1: 2.36919
• Sterimol/B2: 2.80973
• Sterimol/B3: 5.34714
• Sterimol/B4: 5.74456
• Sterimol/L: 14.1768

Surface and Volume Properties

• Accessible surface: 502.778
• Positive charged surface: 389.951
• Negative charged surface: 112.827
• Volume: 251.875
• Hydrophobic surface: 166.497
• Hydrophilic surface: 336.281

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