NCID-ZINC04159266

MMsINC code: MMs02382955

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NN)c2nc1
• InChI: InChI=1/C10H14N6O4/c11-15-8-5-9(13-2-12-8)16(3-14-5)10-7(19)6(18)4(1-17)20-10/h2-4,6-7,10,17-19H,1,11H2,(H,12,13,15)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=104.605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.26 g/mol
• logS: -0.94261
• SlogP: -2.1811
• Reactive groups: 0

Topological Properties

• Globularity: 0.0621838
• Sterimol/B1: 2.20628
• Sterimol/B2: 2.63733
• Sterimol/B3: 4.58945
• Sterimol/B4: 5.61259
• Sterimol/L: 14.8882

Surface and Volume Properties

• Accessible surface: 483.378
• Positive charged surface: 377.436
• Negative charged surface: 105.942
• Volume: 235.25
• Hydrophobic surface: 160.778
• Hydrophilic surface: 322.6

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