MMsINC Database Search


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MMsINC code: MMs01591096

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C14H10ClNO/c15-13-6-3-11(4-7-13)5-8-14(17)12-2-1-9-16-10-12/h1-10H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.64 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -3.43966	SlogP: 3.6311	Reactive groups: 1

Topological Properties
Globularity: 4.12824e-07	Sterimol/B1: 2.09758	Sterimol/B2: 2.10298	Sterimol/B3: 3.92143
Sterimol/B4: 4.24708	Sterimol/L: 15.8843

Surface and Volume Properties
Accessible surface: 461.522	Positive charged surface: 221.681	Negative charged surface: 239.841	Volume: 232.125
Hydrophobic surface: 411.224	Hydrophilic surface: 50.298

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.