NCID-ZINC00343379

MMsINC code: MMs02214325

• 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)=112.228 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: 0.0768897
• Sterimol/B1: 2.2715
• Sterimol/B2: 2.45428
• Sterimol/B3: 4.85868
• Sterimol/B4: 5.52578
• Sterimol/L: 14.8845

Surface and Volume Properties

• Accessible surface: 481.983
• Positive charged surface: 384.614
• Negative charged surface: 97.3688
• Volume: 235.375
• Hydrophobic surface: 167.956
• Hydrophilic surface: 314.027

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