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MMsINC code: MMs03807239

Type: Ionized
Formula: C₁₇H₁₈N₃O₅+

SMILES:

O(C(=O)CNC(=O)C([NH3+])Cc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17N3O5/c18-15(10-12-4-2-1-3-5-12)17(22)19-11-16(21)25-14-8-6-13(7-9-14)20(23)24/h1-9,15H,10-11,18H2,(H,19,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0116 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -4.19018	SlogP: 0.46957	Reactive groups: 0

Topological Properties
Globularity: 0.0503857	Sterimol/B1: 2.4198	Sterimol/B2: 3.27165	Sterimol/B3: 3.9933
Sterimol/B4: 7.06136	Sterimol/L: 18.9961

Surface and Volume Properties
Accessible surface: 619.201	Positive charged surface: 338.113	Negative charged surface: 281.088	Volume: 317.375
Hydrophobic surface: 403.875	Hydrophilic surface: 215.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03807238
PUBCHEM-ZINC06580712