NCID-ZINC05545820

MMsINC code: MMs02473831

• Type: Neutral
• Formula: C₁₁H₁₈N₄O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1NC=1N=C(OC)NC(=O)C=1N
• InChI: InChI=1/C11H18N4O7/c1-21-11-14-8(4(12)9(20)15-11)13-10-7(19)6(18)5(17)3(2-16)22-10/h3,5-7,10,16-19H,2,12H2,1H3,(H2,13,14,15,20)/t3-,5+,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=81.2129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.286 g/mol
• logS: 0.01592
• SlogP: -4.3641
• Reactive groups: 0

Topological Properties

• Globularity: 0.21151
• Sterimol/B1: 2.48042
• Sterimol/B2: 2.95014
• Sterimol/B3: 5.81959
• Sterimol/B4: 7.69458
• Sterimol/L: 12.7819

Surface and Volume Properties

• Accessible surface: 516.906
• Positive charged surface: 404.771
• Negative charged surface: 112.135
• Volume: 262.25
• Hydrophobic surface: 190.117
• Hydrophilic surface: 326.789

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0