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MMsINC code: MMs00617832

Type: Neutral
Formula: C₁₇H₁₅ClN₃+

SMILES:

Clc1ccc(cc1)CN1c2c(-n3cc([nH+]c13)C)cccc2

InChI:

InChI=1/C17H14ClN3/c1-12-10-20-15-4-2-3-5-16(15)21(17(20)19-12)11-13-6-8-14(18)9-7-13/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.482 kcal/mol

Physical Properties
Molecular Weight: 296.781 g/mol	logS: -5.20567	SlogP: 4.17132	Reactive groups: 0

Topological Properties
Globularity: 0.095488	Sterimol/B1: 2.28526	Sterimol/B2: 3.78125	Sterimol/B3: 3.82536
Sterimol/B4: 8.98981	Sterimol/L: 15.2907

Surface and Volume Properties
Accessible surface: 528.848	Positive charged surface: 311.158	Negative charged surface: 217.69	Volume: 283.375
Hydrophobic surface: 477.35	Hydrophilic surface: 51.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00617833
CHEMBRIDGE-ZINC00447859