MMsINC Database Search


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MMsINC code: MMs01733585

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)\C=C\c1ccccc1OC

InChI:

InChI=1/C15H13ClN2O2/c1-20-13-5-3-2-4-11(13)6-9-15(19)18-14-8-7-12(16)10-17-14/h2-10H,1H3,(H,17,18,19)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6008 kcal/mol

Physical Properties
Molecular Weight: 288.734 g/mol	logS: -3.69848	SlogP: 3.3955	Reactive groups: 0

Topological Properties
Globularity: 0.00294426	Sterimol/B1: 2.35559	Sterimol/B2: 2.39269	Sterimol/B3: 2.54404
Sterimol/B4: 7.44895	Sterimol/L: 17.2266

Surface and Volume Properties
Accessible surface: 528.408	Positive charged surface: 301.474	Negative charged surface: 226.934	Volume: 265.75
Hydrophobic surface: 462.769	Hydrophilic surface: 65.639

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.