MMsINC Database Search


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

MMsINC code: MMs03148186

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ccccc1N=Nc1cc(ccc1O)C(C)C

InChI:

InChI=1/C15H15ClN2O/c1-10(2)11-7-8-15(19)14(9-11)18-17-13-6-4-3-5-12(13)16/h3-10,19H,1-2H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3101 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -5.15438	SlogP: 5.5844	Reactive groups: 0

Topological Properties
Globularity: 0.0406646	Sterimol/B1: 2.37353	Sterimol/B2: 3.95978	Sterimol/B3: 4.87143
Sterimol/B4: 6.35135	Sterimol/L: 14.6347

Surface and Volume Properties
Accessible surface: 515.396	Positive charged surface: 275.715	Negative charged surface: 239.681	Volume: 264.625
Hydrophobic surface: 429.436	Hydrophilic surface: 85.96

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.