MMsINC Database Search


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MMsINC code: MMs02674768

Type: Neutral
Formula: C₁₄H₁₀ClN₃O

SMILES:

Clc1ccccc1NC(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C14H10ClN3O/c15-12-6-1-2-7-13(12)18-14(19)17-11-5-3-4-10(8-11)9-16/h1-8H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0187 kcal/mol

Physical Properties
Molecular Weight: 271.707 g/mol	logS: -4.33727	SlogP: 3.85568	Reactive groups: 0

Topological Properties
Globularity: 0.0132341	Sterimol/B1: 2.45391	Sterimol/B2: 2.53821	Sterimol/B3: 4.00442
Sterimol/B4: 6.54078	Sterimol/L: 14.4435

Surface and Volume Properties
Accessible surface: 488.888	Positive charged surface: 233.013	Negative charged surface: 255.875	Volume: 243.5
Hydrophobic surface: 356.348	Hydrophilic surface: 132.54

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.