MMsINC Database Search


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MMsINC code: MMs02191849

Type: Neutral
Formula: C₁₇H₁₅ClN₃+

SMILES:

Clc1ccc(cc1)\C=N\c1[nH+]c2c(n1CC=C)cccc2

InChI:

InChI=1/C17H14ClN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)19-12-13-7-9-14(18)10-8-13/h2-10,12H,1,11H2/p+1/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6221 kcal/mol

Physical Properties
Molecular Weight: 296.781 g/mol	logS: -5.4312	SlogP: 4.3118	Reactive groups: 0

Topological Properties
Globularity: 0.0372102	Sterimol/B1: 2.097	Sterimol/B2: 2.45934	Sterimol/B3: 3.90855
Sterimol/B4: 8.11263	Sterimol/L: 17.1675

Surface and Volume Properties
Accessible surface: 541.118	Positive charged surface: 292.503	Negative charged surface: 248.615	Volume: 289.125
Hydrophobic surface: 433.282	Hydrophilic surface: 107.836

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02191850
NANOSIN-ZINC00255093