MMsINC Database Search


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MMsINC code: MMs02597130

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O

SMILES:

Clc1ccccc1NCC(=O)Nc1ccc(Cl)cc1C

InChI:

InChI=1/C15H14Cl2N2O/c1-10-8-11(16)6-7-13(10)19-15(20)9-18-14-5-3-2-4-12(14)17/h2-8,18H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7208 kcal/mol

Physical Properties
Molecular Weight: 309.196 g/mol	logS: -4.80682	SlogP: 4.35242	Reactive groups: 0

Topological Properties
Globularity: 0.013779	Sterimol/B1: 2.03909	Sterimol/B2: 2.45772	Sterimol/B3: 3.02468
Sterimol/B4: 7.14529	Sterimol/L: 17.4702

Surface and Volume Properties
Accessible surface: 534.786	Positive charged surface: 248.604	Negative charged surface: 286.182	Volume: 275.5
Hydrophobic surface: 490.099	Hydrophilic surface: 44.687

Pharmacophoric Properties
Hydrogen bond donors: 2	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.