MMsINC Database Search


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MMsINC code: MMs02703873

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cccc(NC(=O)\C(=C\c2cc(oc2C)C)\C#N)c1C

InChI:

InChI=1/C17H15ClN2O2/c1-10-7-13(12(3)22-10)8-14(9-19)17(21)20-16-6-4-5-15(18)11(16)2/h4-8H,1-3H3,(H,20,21)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8183 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -5.36784	SlogP: 4.40394	Reactive groups: 0

Topological Properties
Globularity: 0.0184846	Sterimol/B1: 2.35477	Sterimol/B2: 2.37346	Sterimol/B3: 3.13049
Sterimol/B4: 6.75119	Sterimol/L: 16.9972

Surface and Volume Properties
Accessible surface: 557.652	Positive charged surface: 265.224	Negative charged surface: 292.427	Volume: 294.375
Hydrophobic surface: 465.833	Hydrophilic surface: 91.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.