IBS-ZINC01532637

MMsINC code: MMs01771385

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)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)=57.4816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.244 g/mol
• logS: -0.66566
• SlogP: -2.7203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663738
• Sterimol/B1: 2.26722
• Sterimol/B2: 2.78363
• Sterimol/B3: 3.74325
• Sterimol/B4: 6.22486
• Sterimol/L: 13.4964

Surface and Volume Properties

• Accessible surface: 472.194
• Positive charged surface: 342.617
• Negative charged surface: 129.577
• Volume: 229.125
• Hydrophobic surface: 149.356
• Hydrophilic surface: 322.838

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