MMsINC Database Search


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MMsINC code: MMs00572122

Type: Ionized
Formula: C₁₁H₁₅N₄O₂+

SMILES:

O=[N+]([O-])c1cc2ncn(c2cc1)CC[NH+](C)C

InChI:

InChI=1/C11H14N4O2/c1-13(2)5-6-14-8-12-10-7-9(15(16)17)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4118 kcal/mol

Physical Properties
Molecular Weight: 235.267 g/mol	logS: -2.36232	SlogP: 0.3554	Reactive groups: 0

Topological Properties
Globularity: 0.0689084	Sterimol/B1: 2.4481	Sterimol/B2: 2.70352	Sterimol/B3: 4.17144
Sterimol/B4: 5.94222	Sterimol/L: 14.7341

Surface and Volume Properties
Accessible surface: 453.157	Positive charged surface: 302.928	Negative charged surface: 150.228	Volume: 224.875
Hydrophobic surface: 285.547	Hydrophilic surface: 167.61

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00572121
CHEMBLOCK-ZINC04710052