NCID-ZINC05723150

MMsINC code: MMs02489857

• Type: Neutral
• Formula: C₁₂H₁₈N₅O₆+
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2[n+](c1)CCO)N
• InChI: InChI=1/C12H17N5O6/c13-12-14-9-6(10(22)15-12)16(1-2-18)4-17(9)11-8(21)7(20)5(3-19)23-11/h4-5,7-8,11,18-21H,1-3H2,(H2-,13,14,15,22)/p+1/t5-,7+,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=51.9962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.305 g/mol
• logS: -0.33274
• SlogP: -3.5691
• Reactive groups: 0

Topological Properties

• Globularity: 0.117273
• Sterimol/B1: 3.19775
• Sterimol/B2: 4.73418
• Sterimol/B3: 5.07996
• Sterimol/B4: 6.92516
• Sterimol/L: 13.195

Surface and Volume Properties

• Accessible surface: 535.477
• Positive charged surface: 430.392
• Negative charged surface: 105.085
• Volume: 276.875
• Hydrophobic surface: 174.635
• Hydrophilic surface: 360.842

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 2
• 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