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MMsINC code: MMs03414750

Type: Ionized
Formula: C₉H₁₃ClN₃O+

SMILES:

Clc1ccccc1OCCNC(=[NH2+])N

InChI:

InChI=1/C9H12ClN3O/c10-7-3-1-2-4-8(7)14-6-5-13-9(11)12/h1-4H,5-6H2,(H4,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-33.6668 kcal/mol

Physical Properties
Molecular Weight: 214.676 g/mol	logS: -2.4657	SlogP: -0.6178	Reactive groups: 0

Topological Properties
Globularity: 0.024928	Sterimol/B1: 2.36256	Sterimol/B2: 2.97932	Sterimol/B3: 3.61649
Sterimol/B4: 4.77029	Sterimol/L: 13.0352

Surface and Volume Properties
Accessible surface: 411.44	Positive charged surface: 270.529	Negative charged surface: 140.911	Volume: 200.625
Hydrophobic surface: 279.067	Hydrophilic surface: 132.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03414749
PUBCHEM-ZINC05847712