MMsINC Database Search


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MMsINC code: MMs03742736

Type: Neutral
Formula: C₁₉H₁₆N₃O+

SMILES:

Oc1ccc2c(cccc2)c1\C=N\Cc1[nH]c2[n+](c1)cccc2

InChI:

InChI=1/C19H15N3O/c23-18-9-8-14-5-1-2-6-16(14)17(18)12-20-11-15-13-22-10-4-3-7-19(22)21-15/h1-10,12-13H,11H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.381 kcal/mol

Physical Properties
Molecular Weight: 302.357 g/mol	logS: -5.12053	SlogP: 3.4977	Reactive groups: 0

Topological Properties
Globularity: 0.0908048	Sterimol/B1: 3.09665	Sterimol/B2: 3.3781	Sterimol/B3: 4.91576
Sterimol/B4: 6.51023	Sterimol/L: 16.675

Surface and Volume Properties
Accessible surface: 566.878	Positive charged surface: 373.098	Negative charged surface: 182.708	Volume: 297
Hydrophobic surface: 441.118	Hydrophilic surface: 125.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.