MMsINC Database Search


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MMsINC code: MMs03021673

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1\N=C\1/N(CCC/1)CC=C

InChI:

InChI=1/C13H14Cl2N2/c1-2-7-17-8-3-4-13(17)16-12-6-5-10(14)9-11(12)15/h2,5-6,9H,1,3-4,7-8H2/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3442 kcal/mol

Physical Properties
Molecular Weight: 269.175 g/mol	logS: -3.77309	SlogP: 4.3052	Reactive groups: 0

Topological Properties
Globularity: 0.238181	Sterimol/B1: 2.5306	Sterimol/B2: 3.46579	Sterimol/B3: 5.00909
Sterimol/B4: 6.62216	Sterimol/L: 13.0131

Surface and Volume Properties
Accessible surface: 461.134	Positive charged surface: 234.966	Negative charged surface: 226.168	Volume: 248.375
Hydrophobic surface: 402.236	Hydrophilic surface: 58.898

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.