PUBCHEM-ZINC05157340

MMsINC code: MMs03213793

• Type: Neutral
• Formula: C₁₁H₁₃N₅O₄
• SMILES: O1C2n3c(nc4c3N=C(NC4=O)N)CC2C(O)C1CO
• InChI: InChI=1/C11H13N5O4/c12-11-14-8-6(9(19)15-11)13-5-1-3-7(18)4(2-17)20-10(3)16(5)8/h3-4,7,10,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4-,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=62.7023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.256 g/mol
• logS: -0.96022
• SlogP: -1.90893
• Reactive groups: 0

Topological Properties

• Globularity: 0.11465
• Sterimol/B1: 2.33751
• Sterimol/B2: 3.74476
• Sterimol/B3: 3.80783
• Sterimol/B4: 7.89432
• Sterimol/L: 12.2581

Surface and Volume Properties

• Accessible surface: 459.213
• Positive charged surface: 328.05
• Negative charged surface: 131.163
• Volume: 227.75
• Hydrophobic surface: 166.899
• Hydrophilic surface: 292.314

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1