NCID-ZINC04877211

MMsINC code: MMs02411332

• Type: Neutral
• Formula: C₁₅H₁₈N₄O₇
• SMILES: O1C(COC(=O)C)C(OC)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C15H18N4O7/c1-7(20)24-4-9-11(23-3)12(25-8(2)21)15(26-9)19-6-18-10-13(19)16-5-17-14(10)22/h5-6,9,11-12,15H,4H2,1-3H3,(H,16,17,22)/t9-,11+,12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=95.3072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.33 g/mol
• logS: -2.19605
• SlogP: -0.211
• Reactive groups: 0

Topological Properties

• Globularity: 0.0639639
• Sterimol/B1: 3.17935
• Sterimol/B2: 3.5145
• Sterimol/B3: 3.52722
• Sterimol/B4: 8.17709
• Sterimol/L: 15.6032

Surface and Volume Properties

• Accessible surface: 578.534
• Positive charged surface: 393.961
• Negative charged surface: 184.572
• Volume: 312.5
• Hydrophobic surface: 361.061
• Hydrophilic surface: 217.473

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 1