PUBCHEM-ZINC05500530

MMsINC code: MMs03288224

• Type: Neutral
• Formula: C₁₅H₂₁N₅O₄
• SMILES: O1C(C(O)C(O)C1CO)c1[nH]nc2c1ncnc2NCC=C(C)C
• InChI: InChI=1/C15H21N5O4/c1-7(2)3-4-16-15-11-9(17-6-18-15)10(19-20-11)14-13(23)12(22)8(5-21)24-14/h3,6,8,12-14,21-23H,4-5H2,1-2H3,(H,19,20)(H,16,17,18)/t8-,12+,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=109.48 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.364 g/mol
• logS: -1.61435
• SlogP: -0.0195
• Reactive groups: 0

Topological Properties

• Globularity: 0.0453456
• Sterimol/B1: 2.44985
• Sterimol/B2: 4.47334
• Sterimol/B3: 5.0076
• Sterimol/B4: 5.13074
• Sterimol/L: 18.2526

Surface and Volume Properties

• Accessible surface: 601.72
• Positive charged surface: 455.99
• Negative charged surface: 145.73
• Volume: 307
• Hydrophobic surface: 311.671
• Hydrophilic surface: 290.049

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 1