NCID-ZINC04556554

MMsINC code: MMs02391190

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₅
• SMILES: O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)N)(C)C)CO
• InChI: InChI=1/C13H17N5O5/c1-13(2)22-7-5(3-19)21-11(8(7)23-13)18-4-15-6-9(18)16-12(14)17-10(6)20/h4-5,7-8,11,19H,3H2,1-2H3,(H3,14,16,17,20)/t5-,7-,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=72.0663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.309 g/mol
• logS: -2.21524
• SlogP: -0.922
• Reactive groups: 0

Topological Properties

• Globularity: 0.187726
• Sterimol/B1: 2.38193
• Sterimol/B2: 3.28705
• Sterimol/B3: 5.47441
• Sterimol/B4: 7.43785
• Sterimol/L: 12.9748

Surface and Volume Properties

• Accessible surface: 526.568
• Positive charged surface: 361.371
• Negative charged surface: 165.196
• Volume: 273.625
• Hydrophobic surface: 213.924
• Hydrophilic surface: 312.644

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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