PUBCHEM-ZINC04096051

MMsINC code: MMs03089696

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)NC
• InChI: InChI=1/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1

Potential Energy
Epot(MMFF94)=59.2912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.287 g/mol
• logS: -1.36088
• SlogP: -1.8428
• Reactive groups: 0

Topological Properties

• Globularity: 0.048617
• Sterimol/B1: 2.56525
• Sterimol/B2: 2.71122
• Sterimol/B3: 3.66207
• Sterimol/B4: 6.75144
• Sterimol/L: 14.6256

Surface and Volume Properties

• Accessible surface: 522.47
• Positive charged surface: 438.435
• Negative charged surface: 84.0348
• Volume: 253.625
• Hydrophobic surface: 228.66
• Hydrophilic surface: 293.81

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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