NCID-ZINC04916515

MMsINC code: MMs02415867

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N)N
• InChI: InChI=1/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H2,12,13)(H3,11,14,15,20)/t2-,4+,5+,8-/m1/s1

Potential Energy
Epot(MMFF94)=62.0394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.259 g/mol
• logS: -0.98828
• SlogP: -3.1381
• Reactive groups: 0

Topological Properties

• Globularity: 0.115867
• Sterimol/B1: 3.20185
• Sterimol/B2: 3.99996
• Sterimol/B3: 4.92431
• Sterimol/B4: 5.16964
• Sterimol/L: 13.3281

Surface and Volume Properties

• Accessible surface: 478.476
• Positive charged surface: 346.995
• Negative charged surface: 131.481
• Volume: 236
• Hydrophobic surface: 115.843
• Hydrophilic surface: 362.633

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