MMsINC Database Search


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MMsINC code: MMs01446978

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ccc(NC(=O)C(Oc2ccccc2C#N)C)cc1

InChI:

InChI=1/C16H13ClN2O2/c1-11(21-15-5-3-2-4-12(15)10-18)16(20)19-14-8-6-13(17)7-9-14/h2-9,11H,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2489 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.84412	SlogP: 3.61768	Reactive groups: 0

Topological Properties
Globularity: 0.0468778	Sterimol/B1: 2.26196	Sterimol/B2: 2.49899	Sterimol/B3: 4.32848
Sterimol/B4: 7.14513	Sterimol/L: 17.1935

Surface and Volume Properties
Accessible surface: 539.275	Positive charged surface: 258.7	Negative charged surface: 280.575	Volume: 278.875
Hydrophobic surface: 407.572	Hydrophilic surface: 131.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.