NCID-ZINC05479071

MMsINC code: MMs02465041

• Type: Neutral
• Formula: C₁₁H₁₄N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1nc(c2c1N=CNC2=O)C(N)=N
• InChI: InChI=1/C11H14N6O5/c12-8(13)5-4-9(14-2-15-10(4)21)17(16-5)11-7(20)6(19)3(1-18)22-11/h2-3,6-7,11,18-20H,1H2,(H3,12,13)(H,14,15,21)/t3-,6+,7+,11+/m0/s1

Potential Energy
Epot(MMFF94)=94.5514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.27 g/mol
• logS: -0.89943
• SlogP: -2.72263
• Reactive groups: 0

Topological Properties

• Globularity: 0.103164
• Sterimol/B1: 2.95055
• Sterimol/B2: 3.2355
• Sterimol/B3: 4.18431
• Sterimol/B4: 7.56582
• Sterimol/L: 12.4942

Surface and Volume Properties

• Accessible surface: 492.816
• Positive charged surface: 356.781
• Negative charged surface: 136.035
• Volume: 255
• Hydrophobic surface: 119.522
• Hydrophilic surface: 373.294

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