MMsINC Database Search


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MMsINC code: MMs01446831

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1ncccc1NC(=O)COc1ccccc1C#N

InChI:

InChI=1/C14H10ClN3O2/c15-14-11(5-3-7-17-14)18-13(19)9-20-12-6-2-1-4-10(12)8-16/h1-7H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4622 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -3.57003	SlogP: 2.62418	Reactive groups: 0

Topological Properties
Globularity: 0.0128952	Sterimol/B1: 2.56643	Sterimol/B2: 3.0388	Sterimol/B3: 4.53799
Sterimol/B4: 5.99444	Sterimol/L: 16.331

Surface and Volume Properties
Accessible surface: 516.26	Positive charged surface: 266.596	Negative charged surface: 249.665	Volume: 254.5
Hydrophobic surface: 374.913	Hydrophilic surface: 141.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.