MMsINC Database Search


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MMsINC code: MMs02674526

Type: Neutral
Formula: C₁₄H₉Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1NC(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C14H9Cl2N3O/c15-11-5-2-6-12(16)13(11)19-14(20)18-10-4-1-3-9(7-10)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)=79.3498 kcal/mol

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

Topological Properties
Globularity: 0.0698946	Sterimol/B1: 3.25237	Sterimol/B2: 3.7319	Sterimol/B3: 4.65131
Sterimol/B4: 6.3006	Sterimol/L: 14.4127

Surface and Volume Properties
Accessible surface: 506.051	Positive charged surface: 218.422	Negative charged surface: 287.628	Volume: 257.625
Hydrophobic surface: 382.435	Hydrophilic surface: 123.616

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.