NCID-ZINC05439618

MMsINC code: MMs02462942

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2NN
• InChI: InChI=1/C10H14N6O4/c11-15-8-4-1-14-16(9(4)13-3-12-8)10-7(19)6(18)5(2-17)20-10/h1,3,5-7,10,17-19H,2,11H2,(H,12,13,15)/t5-,6+,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=117.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.26 g/mol
• logS: -0.80563
• SlogP: -2.1811
• Reactive groups: 0

Topological Properties

• Globularity: 0.086799
• Sterimol/B1: 2.75409
• Sterimol/B2: 3.11253
• Sterimol/B3: 3.76141
• Sterimol/B4: 5.56716
• Sterimol/L: 14.0405

Surface and Volume Properties

• Accessible surface: 478.615
• Positive charged surface: 370.75
• Negative charged surface: 102.305
• Volume: 235.25
• Hydrophobic surface: 168.706
• Hydrophilic surface: 309.909

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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