NCID-ZINC01611492

MMsINC code: MMs02262129

• Type: Neutral
• Formula: C₁₂H₁₆N₅O₅+
• SMILES: O1C(CO)C(O)C(O)C1[n+]1c[nH]c(C=2NC(=O)C=CN=2)c1N
• InChI: InChI=1/C12H15N5O5/c13-10-7(11-14-2-1-6(19)16-11)15-4-17(10)12-9(21)8(20)5(3-18)22-12/h1-2,4-5,8-9,12,18,20-21H,3H2,(H3,13,14,16,19)/p+1/t5-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=55.09 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.29 g/mol
• logS: -0.65799
• SlogP: -3.0185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0514713
• Sterimol/B1: 3.34152
• Sterimol/B2: 3.63526
• Sterimol/B3: 3.95484
• Sterimol/B4: 4.23667
• Sterimol/L: 15.8305

Surface and Volume Properties

• Accessible surface: 510.532
• Positive charged surface: 386.094
• Negative charged surface: 124.438
• Volume: 261.5
• Hydrophobic surface: 194.306
• Hydrophilic surface: 316.226

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0