MMsINC Database Search


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MMsINC code: MMs01819062

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1-c1nc(OCC=C)c2c(n1)cccc2

InChI:

InChI=1/C17H12Cl2N2O/c1-2-9-22-17-13-5-3-4-6-15(13)20-16(21-17)12-8-7-11(18)10-14(12)19/h2-8,10H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4273 kcal/mol

Physical Properties
Molecular Weight: 331.202 g/mol	logS: -7.14653	SlogP: 5.1684	Reactive groups: 0

Topological Properties
Globularity: 0.01399	Sterimol/B1: 2.10844	Sterimol/B2: 2.15339	Sterimol/B3: 3.0528
Sterimol/B4: 10.8843	Sterimol/L: 14.2976

Surface and Volume Properties
Accessible surface: 548.679	Positive charged surface: 245.999	Negative charged surface: 292.498	Volume: 296
Hydrophobic surface: 455.536	Hydrophilic surface: 93.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.