NCID-ZINC04758476

MMsINC code: MMs02400747

• Type: Neutral
• Formula: C₁₃H₂₁N₆O₄+
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc([N+](C)(C)C)c2nc1)N
• InChI: InChI=1/C13H21N6O4/c1-19(2,3)11-7-10(16-13(14)17-11)18(5-15-7)12-9(22)8(21)6(4-20)23-12/h5-6,8-9,12,20-22H,4H2,1-3H3,(H2,14,16,17)/q+1/t6-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=83.9505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.349 g/mol
• logS: -1.36145
• SlogP: -1.6878
• Reactive groups: 0

Topological Properties

• Globularity: 0.083119
• Sterimol/B1: 2.28691
• Sterimol/B2: 2.61193
• Sterimol/B3: 4.77484
• Sterimol/B4: 7.2003
• Sterimol/L: 14.239

Surface and Volume Properties

• Accessible surface: 534.529
• Positive charged surface: 464.378
• Negative charged surface: 70.1507
• Volume: 289.125
• Hydrophobic surface: 245.674
• Hydrophilic surface: 288.855

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• 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