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MMsINC code: MMs02220046

Type: Ionized
Formula: C₁₂H₁₇ClN₃O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)N

InChI:

InChI=1/C12H16ClN3O/c13-11-3-1-10(2-4-11)9-15-5-7-16(8-6-15)12(14)17/h1-4H,5-9H2,(H2,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3426 kcal/mol

Physical Properties
Molecular Weight: 254.741 g/mol	logS: -2.12886	SlogP: 0.3856	Reactive groups: 0

Topological Properties
Globularity: 0.0978602	Sterimol/B1: 2.81761	Sterimol/B2: 3.16112	Sterimol/B3: 4.11838
Sterimol/B4: 4.66329	Sterimol/L: 15.1073

Surface and Volume Properties
Accessible surface: 474.211	Positive charged surface: 305.884	Negative charged surface: 168.327	Volume: 244.25
Hydrophobic surface: 347.94	Hydrophilic surface: 126.271

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

search links for this molecule:

Parent related molecule:

MMs02220045
NCID-ZINC01556642