MMsINC Database Search


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MMsINC code: MMs02896267

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C15H13ClN2O/c1-11-8-9-17-14(10-11)18-15(19)7-4-12-2-5-13(16)6-3-12/h2-10H,1H3,(H,17,18,19)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4826 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -4.12202	SlogP: 3.69532	Reactive groups: 0

Topological Properties
Globularity: 0.00288673	Sterimol/B1: 2.30197	Sterimol/B2: 2.52846	Sterimol/B3: 2.80801
Sterimol/B4: 5.70708	Sterimol/L: 18.2806

Surface and Volume Properties
Accessible surface: 517.531	Positive charged surface: 272.088	Negative charged surface: 245.443	Volume: 256.875
Hydrophobic surface: 454.017	Hydrophilic surface: 63.514

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.