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MMsINC code: MMs01967383

Type: Neutral
Formula: C₁₃H₁₇ClN₃+

SMILES:

Clc1cc2nccc(NCCC[NH2+]C)c2cc1

InChI:

InChI=1/C13H16ClN3/c1-15-6-2-7-16-12-5-8-17-13-9-10(14)3-4-11(12)13/h3-5,8-9,15H,2,6-7H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8133 kcal/mol

Physical Properties
Molecular Weight: 250.753 g/mol	logS: -2.44849	SlogP: 1.8834	Reactive groups: 0

Topological Properties
Globularity: 0.0150781	Sterimol/B1: 2.38781	Sterimol/B2: 2.38829	Sterimol/B3: 4.469
Sterimol/B4: 5.47055	Sterimol/L: 16.9427

Surface and Volume Properties
Accessible surface: 501.46	Positive charged surface: 342.811	Negative charged surface: 153.113	Volume: 251.375
Hydrophobic surface: 405.971	Hydrophilic surface: 95.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01967384
IBS-ZINC06746756