NCID-ZINC03871207

MMsINC code: MMs02381395

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC)c2nc1
• InChI: InChI=1/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7+,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=89.7268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.272 g/mol
• logS: -1.03826
• SlogP: -1.425
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714547
• Sterimol/B1: 3.03108
• Sterimol/B2: 3.52207
• Sterimol/B3: 3.60024
• Sterimol/B4: 5.02012
• Sterimol/L: 15.0635

Surface and Volume Properties

• Accessible surface: 492.223
• Positive charged surface: 415.062
• Negative charged surface: 77.161
• Volume: 243.5
• Hydrophobic surface: 256.106
• Hydrophilic surface: 236.117

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