MMsINC Database Search


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MMsINC code: MMs00297832

Type: Ionized
Formula: C₁₃H₁₇N₄O₂+

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCCCC[NH3+])cc1

InChI:

InChI=1/C13H16N4O2/c14-7-1-2-8-15-11-5-6-12(17(18)19)10-4-3-9-16-13(10)11/h3-6,9,15H,1-2,7-8,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8181 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -2.63062	SlogP: 1.577	Reactive groups: 0

Topological Properties
Globularity: 0.0165113	Sterimol/B1: 2.69491	Sterimol/B2: 2.84219	Sterimol/B3: 2.87967
Sterimol/B4: 7.20598	Sterimol/L: 16.0685

Surface and Volume Properties
Accessible surface: 509.094	Positive charged surface: 350.598	Negative charged surface: 153.496	Volume: 251.25
Hydrophobic surface: 320.634	Hydrophilic surface: 188.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00297831
ASINEX-ZINC04036571