IBS-ZINC05209886

MMsINC code: MMs01931370

• Type: Neutral
• Formula: C₁₂H₁₅N₃O₇
• SMILES: O=C\1N(C(C)C)C(=O)NC(=O)/C/1=C\NC(CC(O)=O)C(O)=O
• InChI: InChI=1/C12H15N3O7/c1-5(2)15-10(19)6(9(18)14-12(15)22)4-13-7(11(20)21)3-8(16)17/h4-5,7,13H,3H2,1-2H3,(H,16,17)(H,20,21)(H,14,18,22)/b6-4-/t7-/m0/s1

Potential Energy
Epot(MMFF94)=15.5706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.266 g/mol
• logS: -0.99892
• SlogP: -1.1254
• Reactive groups: 0

Topological Properties

• Globularity: 0.152989
• Sterimol/B1: 2.99427
• Sterimol/B2: 3.55072
• Sterimol/B3: 4.17165
• Sterimol/B4: 6.50084
• Sterimol/L: 12.8536

Surface and Volume Properties

• Accessible surface: 514.037
• Positive charged surface: 311.128
• Negative charged surface: 202.909
• Volume: 258.5
• Hydrophobic surface: 172.658
• Hydrophilic surface: 341.379

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1