TIMTEC-ZINC01090004

MMsINC code: MMs03947126

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C=2N=CNC(=O)C=2NC1N1CCCCC1
• InChI: InChI=1/C15H23N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14-15,18,21-23H,1-6H2,(H,16,17,24)/t8-,10-,11+,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=74.1206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.379 g/mol
• logS: -0.44998
• SlogP: -2.5727
• Reactive groups: 0

Topological Properties

• Globularity: 0.225644
• Sterimol/B1: 3.05703
• Sterimol/B2: 3.84666
• Sterimol/B3: 5.03215
• Sterimol/B4: 7.82739
• Sterimol/L: 12.9734

Surface and Volume Properties

• Accessible surface: 565.032
• Positive charged surface: 459.126
• Negative charged surface: 105.906
• Volume: 312.75
• Hydrophobic surface: 310.742
• Hydrophilic surface: 254.29

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1