MMsINC Database Search


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MMsINC code: MMs03456181

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc(C(=O)N\N=C\CCc2ccccc2)c(O)cc1

InChI:

InChI=1/C16H15ClN2O2/c17-13-8-9-15(20)14(11-13)16(21)19-18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-11,20H,4,7H2,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5341 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -3.85388	SlogP: 3.39397	Reactive groups: 0

Topological Properties
Globularity: 0.0185332	Sterimol/B1: 2.98924	Sterimol/B2: 3.00405	Sterimol/B3: 3.77296
Sterimol/B4: 5.71661	Sterimol/L: 18.6299

Surface and Volume Properties
Accessible surface: 567.118	Positive charged surface: 296.831	Negative charged surface: 270.286	Volume: 282.375
Hydrophobic surface: 452.631	Hydrophilic surface: 114.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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.