MMsINC Database Search


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MMsINC code: MMs02769350

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cccc(NC(=O)\C(=C/c2oc(cc2)C)\C#N)c1C

InChI:

InChI=1/C16H13ClN2O2/c1-10-6-7-13(21-10)8-12(9-18)16(20)19-15-5-3-4-14(17)11(15)2/h3-8H,1-2H3,(H,19,20)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6108 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -5.20737	SlogP: 4.09552	Reactive groups: 0

Topological Properties
Globularity: 0.0345812	Sterimol/B1: 2.48162	Sterimol/B2: 2.48459	Sterimol/B3: 3.46849
Sterimol/B4: 8.90434	Sterimol/L: 14.4693

Surface and Volume Properties
Accessible surface: 523.133	Positive charged surface: 254.632	Negative charged surface: 268.5	Volume: 278
Hydrophobic surface: 430.546	Hydrophilic surface: 92.587

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.