OTAVA-ZINC04012718

MMsINC code: MMs02582494

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCC(O)=O)c2nc1
• InChI: InChI=1/C14H19N5O6/c20-4-7-10(23)11(24)14(25-7)19-6-18-9-12(16-5-17-13(9)19)15-3-1-2-8(21)22/h5-7,10-11,14,20,23-24H,1-4H2,(H,21,22)(H,15,16,17)/t7-,10+,11+,14-/m0/s1

Potential Energy
Epot(MMFF94)=83.9708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.335 g/mol
• logS: -1.11779
• SlogP: -1.19
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371007
• Sterimol/B1: 2.54074
• Sterimol/B2: 2.71625
• Sterimol/B3: 4.79991
• Sterimol/B4: 6.74278
• Sterimol/L: 19.5962

Surface and Volume Properties

• Accessible surface: 603.058
• Positive charged surface: 467.495
• Negative charged surface: 135.563
• Volume: 301.875
• Hydrophobic surface: 269.407
• Hydrophilic surface: 333.651

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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