MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00427457

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CNC(=O)CCC

InChI:

InChI=1/C13H14ClN3O2/c1-2-5-11(18)15-8-12-16-13(17-19-12)9-6-3-4-7-10(9)14/h3-4,6-7H,2,5,8H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6684 kcal/mol

Physical Properties
Molecular Weight: 279.727 g/mol	logS: -4.7885	SlogP: 3.0727	Reactive groups: 0

Topological Properties
Globularity: 0.044693	Sterimol/B1: 2.47435	Sterimol/B2: 2.97455	Sterimol/B3: 4.45111
Sterimol/B4: 5.03509	Sterimol/L: 17.5822

Surface and Volume Properties
Accessible surface: 518.833	Positive charged surface: 297.562	Negative charged surface: 221.27	Volume: 254.125
Hydrophobic surface: 398.843	Hydrophilic surface: 119.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.