NCID-ZINC05801175

MMsINC code: MMs02497822

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₄
• SMILES: OC1C(NC(CO)C1O)c1c2N=CNC(=O)c2[nH]c1
• InChI: InChI=1/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=59.5945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.257 g/mol
• logS: 0.03441
• SlogP: -1.7596
• Reactive groups: 0

Topological Properties

• Globularity: 0.110599
• Sterimol/B1: 2.40185
• Sterimol/B2: 3.06286
• Sterimol/B3: 3.67332
• Sterimol/B4: 5.42189
• Sterimol/L: 13.5593

Surface and Volume Properties

• Accessible surface: 458.879
• Positive charged surface: 347.775
• Negative charged surface: 111.103
• Volume: 227.75
• Hydrophobic surface: 155.752
• Hydrophilic surface: 303.127

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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