NCID-ZINC05461186

MMsINC code: MMs02463899

• Type: Neutral
• Formula: C₁₂H₁₇N₃O₇
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCC(OC)=O
• InChI: InChI=1/C12H17N3O7/c1-21-8(17)4-13-7-2-3-15(12(20)14-7)11-10(19)9(18)6(5-16)22-11/h2-3,6,9-11,16,18-19H,4-5H2,1H3,(H,13,14,20)/t6-,9+,10+,11-/m0/s1

Potential Energy
Epot(MMFF94)=76.2346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.282 g/mol
• logS: -0.37459
• SlogP: -2.4642
• Reactive groups: 1

Topological Properties

• Globularity: 0.0380653
• Sterimol/B1: 3.14201
• Sterimol/B2: 3.84965
• Sterimol/B3: 3.98871
• Sterimol/B4: 4.25093
• Sterimol/L: 17.7946

Surface and Volume Properties

• Accessible surface: 544.477
• Positive charged surface: 403.087
• Negative charged surface: 141.39
• Volume: 267
• Hydrophobic surface: 293.929
• Hydrophilic surface: 250.548

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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