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MMsINC code: MMs00484769

Type: Ionized
Formula: C₁₇H₁₉N₄O₄+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C[NH3+])Cc1ccccc1

InChI:

InChI=1/C17H18N4O4/c18-11-16(22)20-15(10-12-4-2-1-3-5-12)17(23)19-13-6-8-14(9-7-13)21(24)25/h1-9,15H,10-11,18H2,(H,19,23)(H,20,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.98 kcal/mol

Physical Properties
Molecular Weight: 343.363 g/mol	logS: -4.04611	SlogP: 0.50267	Reactive groups: 0

Topological Properties
Globularity: 0.0495771	Sterimol/B1: 2.78684	Sterimol/B2: 3.18587	Sterimol/B3: 3.45304
Sterimol/B4: 9.05147	Sterimol/L: 17.2097

Surface and Volume Properties
Accessible surface: 605.912	Positive charged surface: 348.945	Negative charged surface: 256.967	Volume: 322.625
Hydrophobic surface: 383.732	Hydrophilic surface: 222.18

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00484768
BACHEM-ZINC04544865