CHEMBRIDGE-ZINC05018025

MMsINC code: MMs00827458

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C=C(N)C(=O)NC1=O
• InChI: InChI=1/C10H15N3O7/c11-3-1-13(10(19)12-8(3)18)9-7(17)6(16)5(15)4(2-14)20-9/h1,4-7,9,14-17H,2,11H2,(H,12,18,19)/t4-,5+,6+,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=108.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.244 g/mol
• logS: 0.57398
• SlogP: -3.8618
• Reactive groups: 0

Topological Properties

• Globularity: 0.172564
• Sterimol/B1: 3.59088
• Sterimol/B2: 3.8152
• Sterimol/B3: 4.05593
• Sterimol/B4: 5.56864
• Sterimol/L: 11.3569

Surface and Volume Properties

• Accessible surface: 438.525
• Positive charged surface: 316.046
• Negative charged surface: 122.479
• Volume: 229
• Hydrophobic surface: 121.637
• Hydrophilic surface: 316.888

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 0