NCID-ZINC04522666

MMsINC code: MMs02389316

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(OC)nc(N)c2nc1
• InChI: InChI=1/C11H15N5O5/c1-20-11-14-8(12)5-9(15-11)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=83.3973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -1.6148
• SlogP: -1.8759
• Reactive groups: 0

Topological Properties

• Globularity: 0.0761939
• Sterimol/B1: 2.47553
• Sterimol/B2: 3.2586
• Sterimol/B3: 4.53653
• Sterimol/B4: 6.65599
• Sterimol/L: 14.5959

Surface and Volume Properties

• Accessible surface: 510.31
• Positive charged surface: 415.613
• Negative charged surface: 94.6969
• Volume: 250.375
• Hydrophobic surface: 237.98
• Hydrophilic surface: 272.33

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