PUBCHEM-ZINC04773634

MMsINC code: MMs03169048

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

Potential Energy
Epot(MMFF94)=54.0971 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: 0.108143
• Sterimol/B1: 2.36323
• Sterimol/B2: 3.82405
• Sterimol/B3: 4.00178
• Sterimol/B4: 6.37053
• Sterimol/L: 16.0274

Surface and Volume Properties

• Accessible surface: 535.395
• Positive charged surface: 431.418
• Negative charged surface: 103.977
• Volume: 276.625
• Hydrophobic surface: 231.928
• Hydrophilic surface: 303.467

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