MMsINC Database Search


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MMsINC code: MMs03019846

Type: Neutral
Formula: C₁₄H₁₆Cl₂N₂

SMILES:

Clc1ccc(Cl)cc1\N=C\1/N(CCC/1)C=C(C)C

InChI:

InChI=1/C14H16Cl2N2/c1-10(2)9-18-7-3-4-14(18)17-13-8-11(15)5-6-12(13)16/h5-6,8-9H,3-4,7H2,1-2H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.635 kcal/mol

Physical Properties
Molecular Weight: 283.202 g/mol	logS: -3.57374	SlogP: 5.0429	Reactive groups: 0

Topological Properties
Globularity: 0.205251	Sterimol/B1: 3.00075	Sterimol/B2: 4.62739	Sterimol/B3: 5.10057
Sterimol/B4: 7.1399	Sterimol/L: 11.8129

Surface and Volume Properties
Accessible surface: 474.526	Positive charged surface: 240.526	Negative charged surface: 234	Volume: 263.875
Hydrophobic surface: 457.862	Hydrophilic surface: 16.664

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.