PUBCHEM-ZINC05389747

MMsINC code: MMs03255553

• Type: Neutral
• Formula: C₁₄H₁₇N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c(C#N)c1OCC
• InChI: InChI=1/C14H17N5O5/c1-2-23-13-6(3-15)8-11(16)17-5-18-12(8)19(13)14-10(22)9(21)7(4-20)24-14/h5,7,9-10,14,20-22H,2,4H2,1H3,(H2,16,17,18)/t7-,9+,10+,14+/m0/s1

Potential Energy
Epot(MMFF94)=102.476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.32 g/mol
• logS: -2.34522
• SlogP: -1.00912
• Reactive groups: 0

Topological Properties

• Globularity: 0.102248
• Sterimol/B1: 2.26649
• Sterimol/B2: 2.67583
• Sterimol/B3: 3.99347
• Sterimol/B4: 9.5774
• Sterimol/L: 12.9563

Surface and Volume Properties

• Accessible surface: 529.583
• Positive charged surface: 376.473
• Negative charged surface: 148.272
• Volume: 289.375
• Hydrophobic surface: 200.557
• Hydrophilic surface: 329.026

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