PUBCHEM-ZINC06050770

MMsINC code: MMs03515308

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(NC)c2nc1)C#CCCCC
• InChI: InChI=1/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13+,14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=102.828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.402 g/mol
• logS: -3.63835
• SlogP: 0.116708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0406079
• Sterimol/B1: 1.969
• Sterimol/B2: 2.9185
• Sterimol/B3: 3.99016
• Sterimol/B4: 11.2999
• Sterimol/L: 17.9653

Surface and Volume Properties

• Accessible surface: 657.957
• Positive charged surface: 512.317
• Negative charged surface: 145.641
• Volume: 340.125
• Hydrophobic surface: 402.846
• Hydrophilic surface: 255.111

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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