PUBCHEM-ZINC03871042

MMsINC code: MMs03080158

• Type: Neutral
• Formula: C₁₃H₁₆N₆O₄
• SMILES: O1C(C(=O)NC2CC2)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8-,9+,13+/m0/s1

Potential Energy
Epot(MMFF94)=109.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.309 g/mol
• logS: -1.89017
• SlogP: -1.5982
• Reactive groups: 0

Topological Properties

• Globularity: 0.0543174
• Sterimol/B1: 3.32863
• Sterimol/B2: 3.39008
• Sterimol/B3: 3.79012
• Sterimol/B4: 5.61525
• Sterimol/L: 16.0675

Surface and Volume Properties

• Accessible surface: 529.624
• Positive charged surface: 378.389
• Negative charged surface: 151.235
• Volume: 273.75
• Hydrophobic surface: 208.237
• Hydrophilic surface: 321.387

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1