MMsINC Database Search


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MMsINC code: MMs00127879

Type: Neutral
Formula: C₁₂H₉ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C12H9ClN2O/c13-10-3-1-2-9(8-10)12(16)15-11-4-6-14-7-5-11/h1-8H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8968 kcal/mol

Physical Properties
Molecular Weight: 232.67 g/mol	logS: -2.83102	SlogP: 2.9873	Reactive groups: 0

Topological Properties
Globularity: 0.019327	Sterimol/B1: 2.21354	Sterimol/B2: 2.7008	Sterimol/B3: 3.04709
Sterimol/B4: 5.90982	Sterimol/L: 13.5247

Surface and Volume Properties
Accessible surface: 429.9	Positive charged surface: 227.722	Negative charged surface: 202.178	Volume: 211.375
Hydrophobic surface: 377.413	Hydrophilic surface: 52.487

Pharmacophoric Properties
Hydrogen bond donors: 1	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.