PUBCHEM-ZINC05605666

MMsINC code: MMs03322682

• Type: Neutral
• Formula: C₉H₁₃N₃O₇
• SMILES: O1C(C(O)CO)C(O)C(O)C1N1N=CC(=O)NC1=O
• InChI: InChI=1/C9H13N3O7/c13-2-3(14)7-5(16)6(17)8(19-7)12-9(18)11-4(15)1-10-12/h1,3,5-8,13-14,16-17H,2H2,(H,11,15,18)/t3-,5+,6+,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=97.8142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.217 g/mol
• logS: 0.36422
• SlogP: -3.6761
• Reactive groups: 0

Topological Properties

• Globularity: 0.184624
• Sterimol/B1: 2.55172
• Sterimol/B2: 3.50621
• Sterimol/B3: 5.35415
• Sterimol/B4: 5.65646
• Sterimol/L: 12.4143

Surface and Volume Properties

• Accessible surface: 437.938
• Positive charged surface: 313.356
• Negative charged surface: 124.583
• Volume: 217.625
• Hydrophobic surface: 127.809
• Hydrophilic surface: 310.129

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 0