PUBCHEM-ZINC05011611

MMsINC code: MMs03189231

• Type: Neutral
• Formula: C₁₁H₁₇N₇O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N(N)C
• InChI: InChI=1/C11H17N7O4/c1-17(13)11-16-5-8(12)14-3-15-9(5)18(11)10-7(21)6(20)4(2-19)22-10/h3-4,6-7,10,19-21H,2,13H2,1H3,(H2,12,14,15)/t4-,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=147.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.302 g/mol
• logS: -1.34081
• SlogP: -2.5746
• Reactive groups: 0

Topological Properties

• Globularity: 0.164763
• Sterimol/B1: 2.62326
• Sterimol/B2: 3.83865
• Sterimol/B3: 4.53531
• Sterimol/B4: 8.17986
• Sterimol/L: 12.3931

Surface and Volume Properties

• Accessible surface: 518.094
• Positive charged surface: 435.805
• Negative charged surface: 82.2899
• Volume: 264.625
• Hydrophobic surface: 197.436
• Hydrophilic surface: 320.658

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: 1
• Oprea's lead like rule: 1