SIAL-ZINC04523332

MMsINC code: MMs03916776

• Type: Neutral
• Formula: C₁₆H₂₃N₅O₁₀
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OCC1OC(N2C=C(C)C(=O)NC2=O)CC1NN=N
• InChI: InChI=1/C16H23N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H2,17,19)(H,26,27)(H,18,25,28)/t6-,7+,8-,9-,10+,11-,12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=88.3056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.385 g/mol
• logS: -0.24376
• SlogP: -2.63003
• Reactive groups: 0

Topological Properties

• Globularity: 0.06746
• Sterimol/B1: 2.83874
• Sterimol/B2: 3.29153
• Sterimol/B3: 4.8677
• Sterimol/B4: 9.88378
• Sterimol/L: 18.1989

Surface and Volume Properties

• Accessible surface: 693.961
• Positive charged surface: 450.152
• Negative charged surface: 243.809
• Volume: 364.25
• Hydrophobic surface: 293.357
• Hydrophilic surface: 400.604

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0