MMsINC Database Search


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MMsINC code: MMs01085622

Type: Neutral
Formula: C₁₃H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)\C=C(/C(=O)NC(C)C)\C#N

InChI:

InChI=1/C13H13ClN2O/c1-9(2)16-13(17)11(8-15)7-10-3-5-12(14)6-4-10/h3-7,9H,1-2H3,(H,16,17)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8899 kcal/mol

Physical Properties
Molecular Weight: 248.713 g/mol	logS: -3.8125	SlogP: 2.77158	Reactive groups: 0

Topological Properties
Globularity: 0.0332168	Sterimol/B1: 2.45957	Sterimol/B2: 2.80655	Sterimol/B3: 3.60295
Sterimol/B4: 5.06063	Sterimol/L: 15.8885

Surface and Volume Properties
Accessible surface: 481.868	Positive charged surface: 239.653	Negative charged surface: 242.215	Volume: 237
Hydrophobic surface: 348.297	Hydrophilic surface: 133.571

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.