MMsINC Database Search


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MMsINC code: MMs00124469

Type: Neutral
Formula: C₁₄H₁₃N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[n+]1nn(c2c1cccc2)C

InChI:

InChI=1/C14H13N4O2/c1-16-13-4-2-3-5-14(13)17(15-16)10-11-6-8-12(9-7-11)18(19)20/h2-9H,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8753 kcal/mol

Physical Properties
Molecular Weight: 269.284 g/mol	logS: -3.47842	SlogP: 2.4429	Reactive groups: 0

Topological Properties
Globularity: 0.135561	Sterimol/B1: 2.34451	Sterimol/B2: 3.01056	Sterimol/B3: 4.74939
Sterimol/B4: 7.74707	Sterimol/L: 13.3288

Surface and Volume Properties
Accessible surface: 483.282	Positive charged surface: 282.256	Negative charged surface: 201.026	Volume: 248.75
Hydrophobic surface: 351.159	Hydrophilic surface: 132.123

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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Ions/Tautomers related molecules: no related molecules available.