PUBCHEM-ZINC03645248

MMsINC code: MMs03032626

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₆
• SMILES: OC(C(\N=C(\N)/C)C(NC(=O)C)C=O)C(O)C(O)=O
• InChI: InChI=1/C10H17N3O6/c1-4(11)12-7(6(3-14)13-5(2)15)8(16)9(17)10(18)19/h3,6-9,16-17H,1-2H3,(H2,11,12)(H,13,15)(H,18,19)/t6-,7-,8+,9-/m1/s1

Potential Energy
Epot(MMFF94)=70.6171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.261 g/mol
• logS: 0.22553
• SlogP: -2.7579
• Reactive groups: 1

Topological Properties

• Globularity: 0.143201
• Sterimol/B1: 2.90198
• Sterimol/B2: 3.11989
• Sterimol/B3: 3.84206
• Sterimol/B4: 8.14737
• Sterimol/L: 12.7191

Surface and Volume Properties

• Accessible surface: 472.647
• Positive charged surface: 293.207
• Negative charged surface: 179.44
• Volume: 239.125
• Hydrophobic surface: 203.541
• Hydrophilic surface: 269.106

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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