PUBCHEM-ZINC05390314

MMsINC code: MMs03255722

• Type: Neutral
• Formula: C₁₃H₁₄N₆O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2c2c1ncnc2N
• InChI: InChI=1/C13H14N6O6/c14-8-4-5-10(17-13(24)18-11(5)23)19(9(4)16-2-15-8)12-7(22)6(21)3(1-20)25-12/h2-3,6-7,12,20-22H,1H2,(H2,14,15,16)(H2,17,18,23,24)/t3-,6+,7-,12-/m0/s1

Potential Energy
Epot(MMFF94)=48.467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.291 g/mol
• logS: -2.16972
• SlogP: -2.0042
• Reactive groups: 0

Topological Properties

• Globularity: 0.111557
• Sterimol/B1: 2.31802
• Sterimol/B2: 3.66845
• Sterimol/B3: 4.46045
• Sterimol/B4: 8.97039
• Sterimol/L: 13.2536

Surface and Volume Properties

• Accessible surface: 512.797
• Positive charged surface: 352.389
• Negative charged surface: 154.564
• Volume: 277
• Hydrophobic surface: 129.651
• Hydrophilic surface: 383.146

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0