MMsINC Database Search


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MMsINC code: MMs02705019

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₂

SMILES:

Clc1ccc(OCC(=O)N\N=C\c2ccc(Cl)cc2)cc1C

InChI:

InChI=1/C16H14Cl2N2O2/c1-11-8-14(6-7-15(11)18)22-10-16(21)20-19-9-12-2-4-13(17)5-3-12/h2-9H,10H2,1H3,(H,20,21)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8225 kcal/mol

Physical Properties
Molecular Weight: 337.206 g/mol	logS: -5.24402	SlogP: 3.83092	Reactive groups: 0

Topological Properties
Globularity: 0.00319662	Sterimol/B1: 2.37548	Sterimol/B2: 2.51188	Sterimol/B3: 2.62697
Sterimol/B4: 5.85363	Sterimol/L: 20.9232

Surface and Volume Properties
Accessible surface: 598.559	Positive charged surface: 287.133	Negative charged surface: 311.425	Volume: 301
Hydrophobic surface: 504.276	Hydrophilic surface: 94.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.