PUBCHEM-ZINC05975130

MMsINC code: MMs03470798

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cnc(C=2NC(=O)C=CN=2)c1N
• InChI: InChI=1/C12H15N5O5/c13-10-7(11-14-2-1-6(19)16-11)15-4-17(10)12-9(21)8(20)5(3-18)22-12/h1-2,4-5,8-9,12,18,20-21H,3,13H2,(H,14,16,19)/t5-,8-,9-,12-/m1/s1

Potential Energy
Epot(MMFF94)=75.752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.282 g/mol
• logS: -0.68238
• SlogP: -2.4376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0375394
• Sterimol/B1: 2.9369
• Sterimol/B2: 3.12697
• Sterimol/B3: 3.99212
• Sterimol/B4: 4.32858
• Sterimol/L: 15.7742

Surface and Volume Properties

• Accessible surface: 513.018
• Positive charged surface: 373.516
• Negative charged surface: 139.502
• Volume: 258.625
• Hydrophobic surface: 235.458
• Hydrophilic surface: 277.56

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