IFLAB-ZINC01238337

MMsINC code: MMs01983830

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1NC
• InChI: InChI=1/C11H15N5O5/c1-12-11-15-5-8(13-3-14-9(5)20)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H,12,15)(H,13,14,20)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=74.1503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -1.01293
• SlogP: -1.965
• Reactive groups: 0

Topological Properties

• Globularity: 0.136323
• Sterimol/B1: 1.969
• Sterimol/B2: 3.35497
• Sterimol/B3: 4.66173
• Sterimol/B4: 7.6888
• Sterimol/L: 13.3197

Surface and Volume Properties

• Accessible surface: 493.751
• Positive charged surface: 373.077
• Negative charged surface: 120.673
• Volume: 247.375
• Hydrophobic surface: 209.769
• Hydrophilic surface: 283.982

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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