NCID-ZINC04916553

MMsINC code: MMs02415877

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1OC)N
• InChI: InChI=1/C11H15N5O6/c1-21-11-13-4-7(14-10(12)15-8(4)20)16(11)9-6(19)5(18)3(2-17)22-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,14,15,20)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=57.7151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.27 g/mol
• logS: -1.31778
• SlogP: -2.7117
• Reactive groups: 0

Topological Properties

• Globularity: 0.119954
• Sterimol/B1: 1.969
• Sterimol/B2: 3.66552
• Sterimol/B3: 4.54596
• Sterimol/B4: 7.95192
• Sterimol/L: 13.3361

Surface and Volume Properties

• Accessible surface: 513.022
• Positive charged surface: 383.893
• Negative charged surface: 129.129
• Volume: 254.375
• Hydrophobic surface: 188.329
• Hydrophilic surface: 324.693

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: 1
• Oprea's lead like rule: 1