PUBCHEM-ZINC05011050

MMsINC code: MMs03189099

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₅
• SMILES: O1C(CCC(OCC)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C14H19N5O5/c1-2-23-8(20)4-3-7-10(21)11(22)14(24-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21-22H,2-4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14+/m0/s1

Potential Energy
Epot(MMFF94)=88.3022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.336 g/mol
• logS: -1.98429
• SlogP: -0.5335
• Reactive groups: 1

Topological Properties

• Globularity: 0.052785
• Sterimol/B1: 3.03123
• Sterimol/B2: 3.1926
• Sterimol/B3: 4.24132
• Sterimol/B4: 6.08107
• Sterimol/L: 18.1933

Surface and Volume Properties

• Accessible surface: 578.272
• Positive charged surface: 445.334
• Negative charged surface: 132.939
• Volume: 294.25
• Hydrophobic surface: 277.836
• Hydrophilic surface: 300.436

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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