PUBCHEM-ZINC06116815

MMsINC code: MMs03545804

• Type: Neutral
• Formula: C₁₆H₁₇N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1-c1ccccc1)N
• InChI: InChI=1/C16H17N5O5/c17-16-19-13-9(14(25)20-16)18-12(7-4-2-1-3-5-7)21(13)15-11(24)10(23)8(6-22)26-15/h1-5,8,10-11,15,22-24H,6H2,(H3,17,19,20,25)/t8-,10-,11-,15-/m1/s1

Potential Energy
Epot(MMFF94)=99.4774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.342 g/mol
• logS: -3.35132
• SlogP: -1.0533
• Reactive groups: 0

Topological Properties

• Globularity: 0.109995
• Sterimol/B1: 3.71511
• Sterimol/B2: 4.53429
• Sterimol/B3: 5.68589
• Sterimol/B4: 7.12328
• Sterimol/L: 13.9799

Surface and Volume Properties

• Accessible surface: 562.74
• Positive charged surface: 371.879
• Negative charged surface: 190.861
• Volume: 306.375
• Hydrophobic surface: 262.252
• Hydrophilic surface: 300.488

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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