MMsINC Database Search


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

MMsINC code: MMs03425858

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1cc(N=Nc2cc(ccc2O)CC)ccc1

InChI:

InChI=1/C14H13ClN2O/c1-2-10-6-7-14(18)13(8-10)17-16-12-5-3-4-11(15)9-12/h3-9,18H,2H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7774 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -4.63916	SlogP: 5.02337	Reactive groups: 0

Topological Properties
Globularity: 0.0227332	Sterimol/B1: 2.07735	Sterimol/B2: 2.37814	Sterimol/B3: 3.42387
Sterimol/B4: 7.04666	Sterimol/L: 14.0531

Surface and Volume Properties
Accessible surface: 511.755	Positive charged surface: 263.064	Negative charged surface: 248.691	Volume: 246.875
Hydrophobic surface: 441.584	Hydrophilic surface: 70.171

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.