MMsINC Database Search


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MMsINC code: MMs02237193

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₂

SMILES:

Clc1cc(\N=C(/NC(C)(C)C)\C(Cl)=C)ccc1

InChI:

InChI=1/C13H16Cl2N2/c1-9(14)12(17-13(2,3)4)16-11-7-5-6-10(15)8-11/h5-8H,1H2,2-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0742 kcal/mol

Physical Properties
Molecular Weight: 271.191 g/mol	logS: -4.72472	SlogP: 4.6195	Reactive groups: 0

Topological Properties
Globularity: 0.161588	Sterimol/B1: 2.23581	Sterimol/B2: 2.98695	Sterimol/B3: 5.47908
Sterimol/B4: 6.41259	Sterimol/L: 13.0026

Surface and Volume Properties
Accessible surface: 473.076	Positive charged surface: 240.397	Negative charged surface: 232.678	Volume: 254
Hydrophobic surface: 380.027	Hydrophilic surface: 93.049

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

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Ions/Tautomers related molecules: no related molecules available.