MMsINC Database Search


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MMsINC code: MMs00275104

Type: Tautomer
Formula: C₁₁H₁₄ClN

SMILES:

Cl\C(=C/CNCc1ccccc1)\C

InChI:

InChI=1/C11H14ClN/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-7,13H,8-9H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0097 kcal/mol

Physical Properties
Molecular Weight: 195.693 g/mol	logS: -2.46939	SlogP: 3.2941	Reactive groups: 0

Topological Properties
Globularity: 0.0791019	Sterimol/B1: 2.889	Sterimol/B2: 3.09349	Sterimol/B3: 4.45309
Sterimol/B4: 4.55803	Sterimol/L: 13.7632

Surface and Volume Properties
Accessible surface: 438.196	Positive charged surface: 240.398	Negative charged surface: 197.798	Volume: 201.625
Hydrophobic surface: 400.965	Hydrophilic surface: 37.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00275103
ASINEX-ZINC02571623