PUBCHEM-ZINC03871041

MMsINC code: MMs03080156

• 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)=89.7643 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: 0.0421738
• Sterimol/B1: 2.50388
• Sterimol/B2: 2.94287
• Sterimol/B3: 4.02206
• Sterimol/B4: 5.39701
• Sterimol/L: 17.259

Surface and Volume Properties

• Accessible surface: 538.21
• Positive charged surface: 392.257
• Negative charged surface: 145.953
• Volume: 275.875
• Hydrophobic surface: 220.889
• Hydrophilic surface: 317.321

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