MMsINC Database Search


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MMsINC code: MMs00622511

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCc1ncccc1

InChI:

InChI=1/C15H13ClN2O/c16-13-7-4-12(5-8-13)6-9-15(19)18-11-14-3-1-2-10-17-14/h1-10H,11H2,(H,18,19)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8219 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -3.4338	SlogP: 3.331	Reactive groups: 0

Topological Properties
Globularity: 0.034021	Sterimol/B1: 2.41009	Sterimol/B2: 3.67645	Sterimol/B3: 4.79007
Sterimol/B4: 4.89587	Sterimol/L: 17.6059

Surface and Volume Properties
Accessible surface: 531.014	Positive charged surface: 275.254	Negative charged surface: 255.76	Volume: 259.5
Hydrophobic surface: 460.118	Hydrophilic surface: 70.896

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.