NCID-ZINC05104170

MMsINC code: MMs02440515

• Type: Neutral
• Formula: C₁₁H₁₄N₆O₄
• SMILES: O1C(C(=O)NC)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6-,7-,11+/m0/s1

Potential Energy
Epot(MMFF94)=77.6211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.271 g/mol
• logS: -1.33779
• SlogP: -2.1308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0512554
• Sterimol/B1: 2.57724
• Sterimol/B2: 2.94155
• Sterimol/B3: 4.02665
• Sterimol/B4: 5.29237
• Sterimol/L: 16.1234

Surface and Volume Properties

• Accessible surface: 502.218
• Positive charged surface: 395.095
• Negative charged surface: 107.122
• Volume: 247.625
• Hydrophobic surface: 208.757
• Hydrophilic surface: 293.461

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