MMsINC Database Search


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MMsINC code: MMs00731005

Type: Ionized
Formula: C₁₂H₁₇ClN₃O+

SMILES:

Clc1ccc(nc1)NC(=O)C[NH+]1CCCCC1

InChI:

InChI=1/C12H16ClN3O/c13-10-4-5-11(14-8-10)15-12(17)9-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,14,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.216 kcal/mol

Physical Properties
Molecular Weight: 254.741 g/mol	logS: -2.00203	SlogP: 0.7423	Reactive groups: 0

Topological Properties
Globularity: 0.0582284	Sterimol/B1: 2.95902	Sterimol/B2: 3.02807	Sterimol/B3: 3.6188
Sterimol/B4: 4.36259	Sterimol/L: 16.0162

Surface and Volume Properties
Accessible surface: 485.636	Positive charged surface: 334.449	Negative charged surface: 151.187	Volume: 242.375
Hydrophobic surface: 406.928	Hydrophilic surface: 78.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00731004
CHEMBRIDGE-ZINC02873677