MMsINC Database Search


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MMsINC code: MMs02674523

Type: Neutral
Formula: C₁₄H₉Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1NC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C14H9Cl2N3O/c15-10-5-3-6-11(16)13(10)19-14(20)18-12-7-2-1-4-9(12)8-17/h1-7H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4915 kcal/mol

Physical Properties
Molecular Weight: 306.152 g/mol	logS: -5.07156	SlogP: 4.50908	Reactive groups: 0

Topological Properties
Globularity: 0.0611073	Sterimol/B1: 3.02838	Sterimol/B2: 3.63608	Sterimol/B3: 4.38336
Sterimol/B4: 6.38005	Sterimol/L: 14.4337

Surface and Volume Properties
Accessible surface: 496.938	Positive charged surface: 212.508	Negative charged surface: 284.43	Volume: 258.75
Hydrophobic surface: 387.219	Hydrophilic surface: 109.719

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.