PUBCHEM-ZINC06036064

MMsINC code: MMs03505820

• Type: Neutral
• Formula: C₁₆H₂₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC(C=C(C)C)C)c2nc1
• InChI: InChI=1/C16H23N5O4/c1-8(2)4-9(3)20-14-11-15(18-6-17-14)21(7-19-11)16-13(24)12(23)10(5-22)25-16/h4,6-7,9-10,12-13,16,22-24H,5H2,1-3H3,(H,17,18,20)/t9-,10-,12-,13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=96.2953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.391 g/mol
• logS: -2.5225
• SlogP: 0.2999
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492129
• Sterimol/B1: 2.42506
• Sterimol/B2: 3.33704
• Sterimol/B3: 5.43714
• Sterimol/B4: 6.26639
• Sterimol/L: 18.0249

Surface and Volume Properties

• Accessible surface: 622.31
• Positive charged surface: 477.48
• Negative charged surface: 144.831
• Volume: 325.625
• Hydrophobic surface: 364.676
• Hydrophilic surface: 257.634

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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