MMsINC Database Search


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MMsINC code: MMs00077846

Type: Neutral
Formula: C₁₄H₁₀ClN₃

SMILES:

Clc1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C14H10ClN3/c15-10-5-7-11(8-6-10)18-14-12-3-1-2-4-13(12)16-9-17-14/h1-9H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6316 kcal/mol

Physical Properties
Molecular Weight: 255.708 g/mol	logS: -4.80029	SlogP: 4.0268	Reactive groups: 0

Topological Properties
Globularity: 0.0212705	Sterimol/B1: 2.4134	Sterimol/B2: 2.47698	Sterimol/B3: 2.90843
Sterimol/B4: 6.45831	Sterimol/L: 15.3977

Surface and Volume Properties
Accessible surface: 456.688	Positive charged surface: 232.234	Negative charged surface: 219.047	Volume: 233.75
Hydrophobic surface: 383.062	Hydrophilic surface: 73.626

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.