ENAMINE-ZINC03195844

MMsINC code: MMs01302870

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₆
• SMILES: o1cccc1C(=O)NC(CCCNC(N[N+](=O)[O-])=N)C(O)=O
• InChI: InChI=1/C11H15N5O6/c12-11(15-16(20)21)13-5-1-3-7(10(18)19)14-9(17)8-4-2-6-22-8/h2,4,6-7H,1,3,5H2,(H,14,17)(H,18,19)(H3,12,13,15)/t7-/m0/s1

Potential Energy
Epot(MMFF94)=2.15435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.27 g/mol
• logS: -2.76914
• SlogP: -0.45153
• Reactive groups: 1

Topological Properties

• Globularity: 0.0528335
• Sterimol/B1: 2.21442
• Sterimol/B2: 3.33922
• Sterimol/B3: 3.42297
• Sterimol/B4: 9.17074
• Sterimol/L: 16.2731

Surface and Volume Properties

• Accessible surface: 555.521
• Positive charged surface: 293.098
• Negative charged surface: 262.423
• Volume: 262
• Hydrophobic surface: 239.208
• Hydrophilic surface: 316.313

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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