NCID-ZINC01862702

MMsINC code: MMs02374249

• Type: Neutral
• Formula: C₁₉H₂₀N₄O₈
• SMILES: O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(OC(=O)C)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C19H20N4O8/c1-10-8-21(19(26)20-17(10)25)16-7-14-15(30-16)9-29-18(22(14)31-11(2)24)12-3-5-13(6-4-12)23(27)28/h3-6,8,14-16,18H,7,9H2,1-2H3,(H,20,25,26)/t14-,15-,16+,18-/m1/s1

Potential Energy
Epot(MMFF94)=90.7134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.389 g/mol
• logS: -3.61673
• SlogP: 1.4384
• Reactive groups: 0

Topological Properties

• Globularity: 0.0730463
• Sterimol/B1: 2.97497
• Sterimol/B2: 3.93472
• Sterimol/B3: 4.14781
• Sterimol/B4: 7.41051
• Sterimol/L: 18.7844

Surface and Volume Properties

• Accessible surface: 635.024
• Positive charged surface: 356.878
• Negative charged surface: 278.146
• Volume: 361.625
• Hydrophobic surface: 412.09
• Hydrophilic surface: 222.934

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 1