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MMsINC code: MMs03331258

Type: Ionized
Formula: C₁₈H₂₁N₄O₄+

SMILES:

o1cccc1\C=N\NC(=O)C1CC[NH+](CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N4O4/c23-18(20-19-12-17-2-1-11-26-17)15-7-9-21(10-8-15)13-14-3-5-16(6-4-14)22(24)25/h1-6,11-12,15H,7-10,13H2,(H,20,23)/p+1/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.248 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.26231	SlogP: 1.3994	Reactive groups: 0

Topological Properties
Globularity: 0.0581096	Sterimol/B1: 3.77939	Sterimol/B2: 3.87513	Sterimol/B3: 3.90848
Sterimol/B4: 6.3422	Sterimol/L: 20.2863

Surface and Volume Properties
Accessible surface: 640.774	Positive charged surface: 371.139	Negative charged surface: 269.636	Volume: 338.75
Hydrophobic surface: 450.971	Hydrophilic surface: 189.803

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

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:

MMs03331257
PUBCHEM-ZINC05635805