PUBCHEM-ZINC04774285

MMsINC code: MMs03169246

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=45.8857 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: 0.0621911
• Sterimol/B1: 2.49987
• Sterimol/B2: 3.49427
• Sterimol/B3: 3.57671
• Sterimol/B4: 7.67609
• Sterimol/L: 16.8281

Surface and Volume Properties

• Accessible surface: 556.125
• Positive charged surface: 452.366
• Negative charged surface: 103.759
• Volume: 278.75
• Hydrophobic surface: 235.467
• Hydrophilic surface: 320.658

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