NCID-ZINC01625235

MMsINC code: MMs02272049

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(C)C
• InChI: InChI=1/C14H19N5O6/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13/h4-6,8-9,13,20-22H,3H2,1-2H3,(H2,16,17,18,23,24)/t6-,8+,9+,13-/m0/s1

Potential Energy
Epot(MMFF94)=91.4414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.335 g/mol
• logS: -1.35788
• SlogP: -1.9068
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731054
• Sterimol/B1: 2.08875
• Sterimol/B2: 3.07194
• Sterimol/B3: 4.82233
• Sterimol/B4: 9.49804
• Sterimol/L: 15.8984

Surface and Volume Properties

• Accessible surface: 575.575
• Positive charged surface: 415.652
• Negative charged surface: 159.923
• Volume: 303.5
• Hydrophobic surface: 264.264
• Hydrophilic surface: 311.311

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• 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: 1