MMsINC Database Search


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MMsINC code: MMs00082327

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(OC)c(NC(=O)c2ccncc2)cc1C

InChI:

InChI=1/C14H13ClN2O2/c1-9-7-12(13(19-2)8-11(9)15)17-14(18)10-3-5-16-6-4-10/h3-8H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0904 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.04187	SlogP: 3.30432	Reactive groups: 0

Topological Properties
Globularity: 0.0284053	Sterimol/B1: 2.07653	Sterimol/B2: 2.34865	Sterimol/B3: 3.00856
Sterimol/B4: 8.73889	Sterimol/L: 14.7303

Surface and Volume Properties
Accessible surface: 495.534	Positive charged surface: 316.559	Negative charged surface: 178.975	Volume: 254.25
Hydrophobic surface: 437.63	Hydrophilic surface: 57.904

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.