PUBCHEM-ZINC04774286

MMsINC code: MMs03169248

• Type: Neutral
• Formula: C₁₂H₁₇N₇O₄
• SMILES: O1C(CNC(=O)NC)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C12H17N7O4/c1-14-12(22)15-2-5-7(20)8(21)11(23-5)19-4-18-6-9(13)16-3-17-10(6)19/h3-5,7-8,11,20-21H,2H2,1H3,(H2,13,16,17)(H2,14,15,22)/t5-,7+,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=51.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.313 g/mol
• logS: -1.17901
• SlogP: -1.9478
• Reactive groups: 1

Topological Properties

• Globularity: 0.0530076
• Sterimol/B1: 2.82218
• Sterimol/B2: 3.00442
• Sterimol/B3: 3.52303
• Sterimol/B4: 7.53382
• Sterimol/L: 15.9108

Surface and Volume Properties

• Accessible surface: 543.229
• Positive charged surface: 440.672
• Negative charged surface: 102.557
• Volume: 276.375
• Hydrophobic surface: 225.552
• Hydrophilic surface: 317.677

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: 1
• Oprea's lead like rule: 1