NCID-ZINC05103917

MMsINC code: MMs02440262

• Type: Neutral
• Formula: C₁₄H₁₈N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C=1NCCN=1
• InChI: InChI=1/C14H18N6O4/c15-11-8-6(12-16-1-2-17-12)3-20(13(8)19-5-18-11)14-10(23)9(22)7(4-21)24-14/h3,5,7,9-10,14,21-23H,1-2,4H2,(H,16,17)(H2,15,18,19)/t7-,9+,10+,14+/m0/s1

Potential Energy
Epot(MMFF94)=116.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.336 g/mol
• logS: -1.69518
• SlogP: -1.9297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604097
• Sterimol/B1: 2.6188
• Sterimol/B2: 3.89755
• Sterimol/B3: 4.94278
• Sterimol/B4: 6.91258
• Sterimol/L: 13.1865

Surface and Volume Properties

• Accessible surface: 538.899
• Positive charged surface: 425.342
• Negative charged surface: 108.162
• Volume: 288.875
• Hydrophobic surface: 223.913
• Hydrophilic surface: 314.986

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