NCID-ZINC06040382

MMsINC code: MMs02518658

• Type: Neutral
• Formula: C₁₉H₂₀N₆O₆
• SMILES: O1C(COC(=O)c2ccc(NC(=O)C)cc2)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C19H20N6O6/c1-10-8-25(19(29)22-17(10)27)16-7-14(23-24-20)15(31-16)9-30-18(28)12-3-5-13(6-4-12)21-11(2)26/h3-6,8,14-16H,7,9H2,1-2H3,(H,21,26)(H,22,27,29)/t14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=66.1204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.405 g/mol
• logS: -3.24963
• SlogP: 2.0513
• Reactive groups: 1

Topological Properties

• Globularity: 0.0536583
• Sterimol/B1: 2.26288
• Sterimol/B2: 2.28817
• Sterimol/B3: 5.23534
• Sterimol/B4: 9.98577
• Sterimol/L: 19.4936

Surface and Volume Properties

• Accessible surface: 711.705
• Positive charged surface: 403.157
• Negative charged surface: 308.548
• Volume: 370
• Hydrophobic surface: 429.759
• Hydrophilic surface: 281.946

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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