MMsINC Database Search


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MMsINC code: MMs00330299

Type: Tautomer
Formula: C₁₄H₁₁ClN₂

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C14H11ClN2/c15-12-5-3-4-11(8-12)9-17-10-16-13-6-1-2-7-14(13)17/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5513 kcal/mol

Physical Properties
Molecular Weight: 242.709 g/mol	logS: -4.20078	SlogP: 4.0044	Reactive groups: 0

Topological Properties
Globularity: 0.127633	Sterimol/B1: 2.51352	Sterimol/B2: 4.33462	Sterimol/B3: 4.61078
Sterimol/B4: 5.64239	Sterimol/L: 12.1451

Surface and Volume Properties
Accessible surface: 444.498	Positive charged surface: 223.643	Negative charged surface: 220.855	Volume: 233
Hydrophobic surface: 404.45	Hydrophilic surface: 40.048

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00330298
ASINEX-ZINC04385640