NCID-ZINC04963950

MMsINC code: MMs02420605

• Type: Neutral
• Formula: C₁₂H₁₈N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1NCC)N
• InChI: InChI=1/C12H18N6O5/c1-2-14-12-15-5-8(16-11(13)17-9(5)22)18(12)10-7(21)6(20)4(3-19)23-10/h4,6-7,10,19-21H,2-3H2,1H3,(H,14,15)(H3,13,16,17,22)/t4-,6+,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=77.4196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.313 g/mol
• logS: -1.39107
• SlogP: -2.2885
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713528
• Sterimol/B1: 3.06893
• Sterimol/B2: 3.57063
• Sterimol/B3: 5.0957
• Sterimol/B4: 6.60741
• Sterimol/L: 14.0999

Surface and Volume Properties

• Accessible surface: 516.474
• Positive charged surface: 389.627
• Negative charged surface: 126.846
• Volume: 273
• Hydrophobic surface: 198.774
• Hydrophilic surface: 317.7

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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