NCID-ZINC05082172

MMsINC code: MMs02437947

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C=2N=CN(C)C(=N)C=2NC1=O
• InChI: InChI=1/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,17-19H,2H2,1H3,(H,14,20)/b12-8+/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=90.2439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -0.69919
• SlogP: -2.42933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678068
• Sterimol/B1: 3.15641
• Sterimol/B2: 3.65734
• Sterimol/B3: 4.79028
• Sterimol/B4: 6.04163
• Sterimol/L: 12.44

Surface and Volume Properties

• Accessible surface: 468.185
• Positive charged surface: 362.277
• Negative charged surface: 105.908
• Volume: 247.375
• Hydrophobic surface: 186.139
• Hydrophilic surface: 282.046

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