NCID-ZINC01703265

MMsINC code: MMs02332376

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2c(nc(nc2N)C)nc1
• InChI: InChI=1/C11H15N5O4/c1-4-14-9(12)6-10(15-4)13-3-16(6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=72.1388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.272 g/mol
• logS: -0.95497
• SlogP: -1.57608
• Reactive groups: 0

Topological Properties

• Globularity: 0.0599574
• Sterimol/B1: 3.07675
• Sterimol/B2: 3.5374
• Sterimol/B3: 3.63032
• Sterimol/B4: 5.14467
• Sterimol/L: 14.236

Surface and Volume Properties

• Accessible surface: 470.237
• Positive charged surface: 331.962
• Negative charged surface: 138.275
• Volume: 240.75
• Hydrophobic surface: 201.682
• Hydrophilic surface: 268.555

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