BACHEM-ZINC04899539

MMsINC code: MMs00485007

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₅
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C1N(CCC1)C(=O)C(NC(=O)C(N)C)C
• InChI: InChI=1/C17H23N5O5/c1-10(18)15(23)19-11(2)17(25)21-9-3-4-14(21)16(24)20-12-5-7-13(8-6-12)22(26)27/h5-8,10-11,14H,3-4,9,18H2,1-2H3,(H,19,23)(H,20,24)/t10-,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=125.189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.401 g/mol
• logS: -3.51451
• SlogP: 0.3762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0922265
• Sterimol/B1: 2.37856
• Sterimol/B2: 2.95748
• Sterimol/B3: 5.45026
• Sterimol/B4: 8.68479
• Sterimol/L: 18.1616

Surface and Volume Properties

• Accessible surface: 640.206
• Positive charged surface: 387.619
• Negative charged surface: 252.587
• Volume: 340.5
• Hydrophobic surface: 376.621
• Hydrophilic surface: 263.585

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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