NCID-ZINC01565212

MMsINC code: MMs02226806

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)CN
• InChI: InChI=1/C12H16N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,1,3,13H2,(H,14,15,20)/t6-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=68.5882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.283 g/mol
• logS: 0.03427
• SlogP: -1.6766
• Reactive groups: 0

Topological Properties

• Globularity: 0.108478
• Sterimol/B1: 3.34568
• Sterimol/B2: 3.84617
• Sterimol/B3: 3.92988
• Sterimol/B4: 6.40127
• Sterimol/L: 13.2296

Surface and Volume Properties

• Accessible surface: 501.79
• Positive charged surface: 380.463
• Negative charged surface: 121.327
• Volume: 253.375
• Hydrophobic surface: 170.929
• Hydrophilic surface: 330.861

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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