NCID-ZINC04783124

MMsINC code: MMs02405599

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(ncc2nc1)N
• InChI: InChI=1/C10H13N5O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2,(H2,11,12,14)/t5-,6+,7+,9-/m0/s1

Potential Energy
Epot(MMFF94)=65.6548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.245 g/mol
• logS: -1.25316
• SlogP: -1.8845
• Reactive groups: 0

Topological Properties

• Globularity: 0.103995
• Sterimol/B1: 2.73339
• Sterimol/B2: 3.71874
• Sterimol/B3: 3.89059
• Sterimol/B4: 5.4396
• Sterimol/L: 13.5714

Surface and Volume Properties

• Accessible surface: 457.933
• Positive charged surface: 365.297
• Negative charged surface: 92.6359
• Volume: 225.125
• Hydrophobic surface: 193.665
• Hydrophilic surface: 264.268

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