MMsINC Database Search


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

MMsINC code: MMs02346126

Type: Neutral
Formula: C₁₅H₁₄ClN

SMILES:

Clc1ccc(cc1)\C=N\C(C)c1ccccc1

InChI:

InChI=1/C15H14ClN/c1-12(14-5-3-2-4-6-14)17-11-13-7-9-15(16)10-8-13/h2-12H,1H3/b17-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.218 kcal/mol

Physical Properties
Molecular Weight: 243.737 g/mol	logS: -4.31516	SlogP: 4.6156	Reactive groups: 0

Topological Properties
Globularity: 0.122614	Sterimol/B1: 2.22254	Sterimol/B2: 2.22765	Sterimol/B3: 5.18601
Sterimol/B4: 6.30133	Sterimol/L: 14.9488

Surface and Volume Properties
Accessible surface: 498.249	Positive charged surface: 255.369	Negative charged surface: 242.88	Volume: 246.75
Hydrophobic surface: 463.8	Hydrophilic surface: 34.449

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

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

MMs02346127
NCID-ZINC01721268