MMsINC Database Search


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

MMsINC code: MMs00708986

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCC(=O)NCC=C

InChI:

InChI=1/C14H14ClN3O2/c1-2-9-16-12(19)7-8-13-17-14(18-20-13)10-5-3-4-6-11(10)15/h2-6H,1,7-9H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8593 kcal/mol

Physical Properties
Molecular Weight: 291.738 g/mol	logS: -4.50377	SlogP: 2.62477	Reactive groups: 0

Topological Properties
Globularity: 0.0387352	Sterimol/B1: 2.20148	Sterimol/B2: 3.67377	Sterimol/B3: 4.36949
Sterimol/B4: 4.51202	Sterimol/L: 18.4514

Surface and Volume Properties
Accessible surface: 543.262	Positive charged surface: 301.001	Negative charged surface: 242.261	Volume: 265.25
Hydrophobic surface: 391.433	Hydrophilic surface: 151.829

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.