NCID-ZINC04783110

MMsINC code: MMs02405574

• Type: Neutral
• Formula: C₁₀H₁₅N₇O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2N/C(/N=C(N)c2nc1)=N\N
• InChI: InChI=1/C10H15N7O4/c11-7-4-8(15-10(14-7)16-12)17(2-13-4)9-6(20)5(19)3(1-18)21-9/h2-3,5-6,9,18-20H,1,12H2,(H3,11,14,15,16)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=96.6716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.275 g/mol
• logS: -0.84635
• SlogP: -3.0494
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644802
• Sterimol/B1: 2.68059
• Sterimol/B2: 3.43438
• Sterimol/B3: 3.7092
• Sterimol/B4: 6.11536
• Sterimol/L: 14.6058

Surface and Volume Properties

• Accessible surface: 499.218
• Positive charged surface: 372.955
• Negative charged surface: 126.263
• Volume: 245.625
• Hydrophobic surface: 145.741
• Hydrophilic surface: 353.477

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0