MMsINC Database Search


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MMsINC code: MMs02697501

Type: Neutral
Formula: C₁₅H₁₅ClN₂

SMILES:

Clc1ccc(cc1)\C=N\c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6912 kcal/mol

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

Topological Properties
Globularity: 0.021891	Sterimol/B1: 2.56841	Sterimol/B2: 2.86589	Sterimol/B3: 3.31315
Sterimol/B4: 4.69643	Sterimol/L: 17.5614

Surface and Volume Properties
Accessible surface: 510.419	Positive charged surface: 310.88	Negative charged surface: 199.539	Volume: 257.75
Hydrophobic surface: 493.883	Hydrophilic surface: 16.536

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.