MMsINC Database Search


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MMsINC code: MMs00603026

Type: Neutral
Formula: C₁₅H₁₅ClN₂

SMILES:

Clc1ccc(\N=C\c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C15H15ClN2/c1-18(2)15-9-3-12(4-10-15)11-17-14-7-5-13(16)6-8-14/h3-11H,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3957 kcal/mol

Physical Properties
Molecular Weight: 258.752 g/mol	logS: -3.97132	SlogP: 4.1566	Reactive groups: 0

Topological Properties
Globularity: 0.0208067	Sterimol/B1: 2.55344	Sterimol/B2: 2.88645	Sterimol/B3: 3.18883
Sterimol/B4: 4.71386	Sterimol/L: 17.5476

Surface and Volume Properties
Accessible surface: 507.749	Positive charged surface: 308.522	Negative charged surface: 199.227	Volume: 259.25
Hydrophobic surface: 492.183	Hydrophilic surface: 15.566

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

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Ions/Tautomers related molecules: no related molecules available.