PUBCHEM-ZINC05390313

MMsINC code: MMs03255720

• 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)=72.1331 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: 0.0620064
• Sterimol/B1: 2.26362
• Sterimol/B2: 3.0452
• Sterimol/B3: 3.69254
• Sterimol/B4: 8.72599
• Sterimol/L: 12.3665

Surface and Volume Properties

• Accessible surface: 496.725
• Positive charged surface: 344.057
• Negative charged surface: 146.648
• Volume: 272.875
• Hydrophobic surface: 124.676
• Hydrophilic surface: 372.049

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