PUBCHEM-ZINC04877131

MMsINC code: MMs03180915

• Type: Neutral
• Formula: C₁₂H₁₆N₅O₅-
• SMILES: O1C(CO)C(O)C([O-])C1n1c2NC=NC(=O)c2nc1N(C)C
• InChI: InChI=1/C12H16N5O5/c1-16(2)12-15-6-9(13-4-14-10(6)21)17(12)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,13,14,21)/q-1/t5-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=71.8515 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.29 g/mol
• logS: -1.2154
• SlogP: -1.3117
• Reactive groups: 0

Topological Properties

• Globularity: 0.197501
• Sterimol/B1: 2.9586
• Sterimol/B2: 3.056
• Sterimol/B3: 5.09571
• Sterimol/B4: 8.19773
• Sterimol/L: 12.3773

Surface and Volume Properties

• Accessible surface: 491.562
• Positive charged surface: 354.107
• Negative charged surface: 137.456
• Volume: 262.5
• Hydrophobic surface: 263.271
• Hydrophilic surface: 228.291

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 1
• 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