NCID-ZINC05217147

MMsINC code: MMs02449648

• Type: Neutral
• Formula: C₁₂H₁₄N₆O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC=3N(N=CC(O)N=3)C(=O)c2nc1
• InChI: InChI=1/C12H14N6O6/c19-2-4-7(21)8(22)11(24-4)17-3-13-6-9(17)16-12-15-5(20)1-14-18(12)10(6)23/h1,3-5,7-8,11,19-22H,2H2,(H,15,16)/t4-,5+,7+,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=155.77 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.28 g/mol
• logS: -0.51995
• SlogP: -2.8684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559989
• Sterimol/B1: 2.83634
• Sterimol/B2: 3.0034
• Sterimol/B3: 3.90363
• Sterimol/B4: 5.85665
• Sterimol/L: 15.7706

Surface and Volume Properties

• Accessible surface: 509.495
• Positive charged surface: 355.995
• Negative charged surface: 153.5
• Volume: 267.25
• Hydrophobic surface: 176.903
• Hydrophilic surface: 332.592

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1