MMsINC Database Search


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MMsINC code: MMs03766125

Type: Neutral
Formula: C₁₆H₁₆N₃O+

SMILES:

O=C(Nc1ccc2[n+](cc(n2C)-c2ccccc2)c1)C

InChI:

InChI=1/C16H15N3O/c1-12(20)17-14-8-9-16-18(2)15(11-19(16)10-14)13-6-4-3-5-7-13/h3-11H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4809 kcal/mol

Physical Properties
Molecular Weight: 266.324 g/mol	logS: -4.08154	SlogP: 2.7484	Reactive groups: 0

Topological Properties
Globularity: 0.0129084	Sterimol/B1: 2.43311	Sterimol/B2: 2.64054	Sterimol/B3: 3.63344
Sterimol/B4: 5.31841	Sterimol/L: 17.1016

Surface and Volume Properties
Accessible surface: 505.792	Positive charged surface: 344.429	Negative charged surface: 161.363	Volume: 268.375
Hydrophobic surface: 385.213	Hydrophilic surface: 120.579

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