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MMsINC code: MMs01120508

Type: Ionized
Formula: C₁₃H₁₅ClN₃O+

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CC[NH2+]CC1

InChI:

InChI=1/C13H14ClN3O/c14-11-3-1-9(2-4-11)12-16-13(18-17-12)10-5-7-15-8-6-10/h1-4,10,15H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5565 kcal/mol

Physical Properties
Molecular Weight: 264.736 g/mol	logS: -4.12254	SlogP: 1.8308	Reactive groups: 0

Topological Properties
Globularity: 0.0630262	Sterimol/B1: 2.53183	Sterimol/B2: 3.6434	Sterimol/B3: 3.6439
Sterimol/B4: 5.18868	Sterimol/L: 16.4984

Surface and Volume Properties
Accessible surface: 484.808	Positive charged surface: 298.535	Negative charged surface: 186.273	Volume: 246.625
Hydrophobic surface: 382.131	Hydrophilic surface: 102.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01120507
COMGENEX-ZINC00112709