IBS-ZINC04083528

MMsINC code: MMs01878972

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCC=C)c2nc1
• InChI: InChI=1/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16)/t7-,9-,10-,13-/m1/s1

Potential Energy
Epot(MMFF94)=82.6392 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.31 g/mol
• logS: -1.53449
• SlogP: -0.8688
• Reactive groups: 0

Topological Properties

• Globularity: 0.0395277
• Sterimol/B1: 2.18109
• Sterimol/B2: 3.75296
• Sterimol/B3: 3.94849
• Sterimol/B4: 5.71878
• Sterimol/L: 16.9178

Surface and Volume Properties

• Accessible surface: 548.419
• Positive charged surface: 416.145
• Negative charged surface: 132.274
• Volume: 275.5
• Hydrophobic surface: 250.38
• Hydrophilic surface: 298.039

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