PUBCHEM-ZINC05421176

MMsINC code: MMs03264193

• Type: Neutral
• Formula: C₁₃H₁₉N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1C(O)(C)C
• InChI: InChI=1/C13H19N5O5/c1-13(2,22)12-17-6-9(14)15-4-16-10(6)18(12)11-8(21)7(20)5(3-19)23-11/h4-5,7-8,11,19-22H,3H2,1-2H3,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=98.6644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.325 g/mol
• logS: -1.21994
• SlogP: -1.3456
• Reactive groups: 0

Topological Properties

• Globularity: 0.164569
• Sterimol/B1: 2.25959
• Sterimol/B2: 2.55968
• Sterimol/B3: 5.841
• Sterimol/B4: 8.53382
• Sterimol/L: 12.4047

Surface and Volume Properties

• Accessible surface: 531.986
• Positive charged surface: 408.1
• Negative charged surface: 123.887
• Volume: 283.125
• Hydrophobic surface: 193.814
• Hydrophilic surface: 338.172

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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