MMsINC Database Search


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MMsINC code: MMs02403659

Type: Ionized
Formula: C₁₆H₂₀N₅O₄+

SMILES:

O=[N+]([O-])c1ccccc1NCC[NH2+]CCNc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H19N5O4/c22-20(23)15-7-3-1-5-13(15)18-11-9-17-10-12-19-14-6-2-4-8-16(14)21(24)25/h1-8,17-19H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.175 kcal/mol

Physical Properties
Molecular Weight: 346.367 g/mol	logS: -4.09515	SlogP: 1.5904	Reactive groups: 0

Topological Properties
Globularity: 0.00635192	Sterimol/B1: 2.36704	Sterimol/B2: 2.42726	Sterimol/B3: 2.56619
Sterimol/B4: 6.6935	Sterimol/L: 20.2324

Surface and Volume Properties
Accessible surface: 622.836	Positive charged surface: 345.511	Negative charged surface: 277.325	Volume: 320.5
Hydrophobic surface: 425.671	Hydrophilic surface: 197.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02403658
NCID-ZINC04774058