MMsINC Database Search


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MMsINC code: MMs00094136

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1ccc(NC(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C12H10ClN3O/c13-9-3-5-10(6-4-9)15-12(17)16-11-2-1-7-14-8-11/h1-8H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4838 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -2.7282	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.0476134	Sterimol/B1: 2.097	Sterimol/B2: 2.48886	Sterimol/B3: 3.65695
Sterimol/B4: 4.77425	Sterimol/L: 15.5409

Surface and Volume Properties
Accessible surface: 456.909	Positive charged surface: 261.209	Negative charged surface: 195.7	Volume: 221.75
Hydrophobic surface: 381.005	Hydrophilic surface: 75.904

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.