NCID-ZINC05385870

MMsINC code: MMs02457496

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1NN
• InChI: InChI=1/C10H14N6O5/c11-15-10-14-4-7(12-2-13-8(4)20)16(10)9-6(19)5(18)3(1-17)21-9/h2-3,5-6,9,17-19H,1,11H2,(H,14,15)(H,12,13,20)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=117.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.259 g/mol
• logS: -0.91728
• SlogP: -2.7211
• Reactive groups: 0

Topological Properties

• Globularity: 0.176022
• Sterimol/B1: 2.55593
• Sterimol/B2: 3.06179
• Sterimol/B3: 4.26158
• Sterimol/B4: 8.29374
• Sterimol/L: 12.1763

Surface and Volume Properties

• Accessible surface: 480.158
• Positive charged surface: 350.815
• Negative charged surface: 129.343
• Volume: 239.625
• Hydrophobic surface: 121.251
• Hydrophilic surface: 358.907

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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