NCID-ZINC05836620

MMsINC code: MMs02504746

• Type: Neutral
• Formula: C₁₇H₁₈N₄O₇
• SMILES: O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(O)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C17H18N4O7/c1-9-7-19(17(23)18-15(9)22)14-6-12-13(28-14)8-27-16(20(12)24)10-2-4-11(5-3-10)21(25)26/h2-5,7,12-14,16,24H,6,8H2,1H3,(H,18,22,23)/t12-,13-,14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=97.5326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.352 g/mol
• logS: -2.99866
• SlogP: 1.3495
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689618
• Sterimol/B1: 3.75578
• Sterimol/B2: 3.98796
• Sterimol/B3: 4.10275
• Sterimol/B4: 7.35482
• Sterimol/L: 16.236

Surface and Volume Properties

• Accessible surface: 571.157
• Positive charged surface: 326.334
• Negative charged surface: 244.823
• Volume: 323.875
• Hydrophobic surface: 361.918
• Hydrophilic surface: 209.239

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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