MMsINC Database Search


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MMsINC code: MMs02141861

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)C#N)ccc1C

InChI:

InChI=1/C15H12ClN3O/c1-10-2-5-13(8-14(10)16)19-15(20)18-12-6-3-11(9-17)4-7-12/h2-8H,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0291 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -4.49774	SlogP: 4.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0193021	Sterimol/B1: 2.71321	Sterimol/B2: 2.87116	Sterimol/B3: 2.99499
Sterimol/B4: 5.17735	Sterimol/L: 17.0921

Surface and Volume Properties
Accessible surface: 518.842	Positive charged surface: 261.905	Negative charged surface: 256.937	Volume: 261.75
Hydrophobic surface: 377.147	Hydrophilic surface: 141.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.