NCID-ZINC04353407

MMsINC code: MMs02383782

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=58.0734 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: 0.112007
• Sterimol/B1: 2.32682
• Sterimol/B2: 2.59989
• Sterimol/B3: 5.44738
• Sterimol/B4: 5.97086
• Sterimol/L: 13.6585

Surface and Volume Properties

• Accessible surface: 495.903
• Positive charged surface: 388.171
• Negative charged surface: 107.732
• Volume: 251.125
• Hydrophobic surface: 161.76
• Hydrophilic surface: 334.143

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