MMsINC Database Search


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MMsINC code: MMs01295112

Type: Neutral
Formula: C₁₇H₁₇ClN₃+

SMILES:

Clc1ccccc1\C=N\c1[nH+]c2c(n1CCC)cccc2

InChI:

InChI=1/C17H16ClN3/c1-2-11-21-16-10-6-5-9-15(16)20-17(21)19-12-13-7-3-4-8-14(13)18/h3-10,12H,2,11H2,1H3/p+1/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0572 kcal/mol

Physical Properties
Molecular Weight: 298.797 g/mol	logS: -5.46395	SlogP: 4.5358	Reactive groups: 0

Topological Properties
Globularity: 0.021446	Sterimol/B1: 2.05332	Sterimol/B2: 2.41857	Sterimol/B3: 3.08739
Sterimol/B4: 9.26628	Sterimol/L: 16.0413

Surface and Volume Properties
Accessible surface: 531.504	Positive charged surface: 325.577	Negative charged surface: 205.927	Volume: 292.125
Hydrophobic surface: 447.646	Hydrophilic surface: 83.858

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01295113
ENAMINE-ZINC03173925