NCID-ZINC06041658

MMsINC code: MMs02519840

• Type: Neutral
• Formula: C₁₇H₁₈N₆O₈
• SMILES: o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)/C(=C(\O)/N\N=C\c1oc([N+](=O)[O-])cc1)/CCCC
• InChI: InChI=1/C17H18N6O8/c1-2-3-4-13(16(24)20-18-9-11-5-7-14(30-11)22(26)27)17(25)21-19-10-12-6-8-15(31-12)23(28)29/h5-10,20,24H,2-4H2,1H3,(H,21,25)/b16-13+,18-9+,19-10+

Potential Energy
Epot(MMFF94)=127.136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.365 g/mol
• logS: -6.86735
• SlogP: 2.7226
• Reactive groups: 0

Topological Properties

• Globularity: 0.0175666
• Sterimol/B1: 2.12923
• Sterimol/B2: 2.43694
• Sterimol/B3: 4.0569
• Sterimol/B4: 13.1754
• Sterimol/L: 20.9222

Surface and Volume Properties

• Accessible surface: 748.447
• Positive charged surface: 385.785
• Negative charged surface: 362.662
• Volume: 365.375
• Hydrophobic surface: 365.581
• Hydrophilic surface: 382.866

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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