CHEMSTAR-ZINC04018121

MMsINC code: MMs01088503

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)N=C(N)c2nc1
• InChI: InChI=1/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=92.359 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.244 g/mol
• logS: -0.66566
• SlogP: -2.1591
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661272
• Sterimol/B1: 2.54329
• Sterimol/B2: 3.02072
• Sterimol/B3: 3.60533
• Sterimol/B4: 6.13372
• Sterimol/L: 12.9582

Surface and Volume Properties

• Accessible surface: 452.986
• Positive charged surface: 311.157
• Negative charged surface: 141.829
• Volume: 226.75
• Hydrophobic surface: 129.504
• Hydrophilic surface: 323.482

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