MMsINC Database Search


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MMsINC code: MMs01538153

Type: Ionized
Formula: C₁₆H₁₆N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C[NH3+])c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O/c1-11-6-8-12(9-7-11)19-15(10-17)18-14-5-3-2-4-13(14)16(19)20/h2-9H,10,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2074 kcal/mol

Physical Properties
Molecular Weight: 266.324 g/mol	logS: -4.05021	SlogP: 1.92732	Reactive groups: 0

Topological Properties
Globularity: 0.0543832	Sterimol/B1: 3.1741	Sterimol/B2: 3.26832	Sterimol/B3: 3.95065
Sterimol/B4: 6.47649	Sterimol/L: 15.2363

Surface and Volume Properties
Accessible surface: 504.674	Positive charged surface: 327.359	Negative charged surface: 177.315	Volume: 264
Hydrophobic surface: 390.338	Hydrophilic surface: 114.336

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

MMs01538152
ENAMINE-ZINC04299068