NCID-ZINC06003439

MMsINC code: MMs02514931

• 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)=114.007 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: 0.22145
• Sterimol/B1: 4.16064
• Sterimol/B2: 4.77576
• Sterimol/B3: 6.20513
• Sterimol/B4: 6.65142
• Sterimol/L: 15.9961

Surface and Volume Properties

• Accessible surface: 621.373
• Positive charged surface: 358.072
• Negative charged surface: 263.301
• Volume: 362.75
• Hydrophobic surface: 419.555
• Hydrophilic surface: 201.818

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