NCID-ZINC05030531

MMsINC code: MMs02430612

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=2N=C(N)N(C)C(=O)C=2NC1=O
• InChI: InChI=1/C11H15N5O6/c1-15-8(20)4-7(14-10(15)12)16(11(21)13-4)9-6(19)5(18)3(2-17)22-9/h3,5-6,9,17-19H,2H2,1H3,(H2,12,14)(H,13,21)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=68.5711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.27 g/mol
• logS: -0.54936
• SlogP: -3.5936
• Reactive groups: 0

Topological Properties

• Globularity: 0.0693179
• Sterimol/B1: 2.97665
• Sterimol/B2: 3.84605
• Sterimol/B3: 4.96566
• Sterimol/B4: 5.98674
• Sterimol/L: 12.8114

Surface and Volume Properties

• Accessible surface: 475.051
• Positive charged surface: 356.095
• Negative charged surface: 118.956
• Volume: 250.75
• Hydrophobic surface: 167.594
• Hydrophilic surface: 307.457

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: 1
• Oprea's lead like rule: 0