MMsINC Database Search


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MMsINC code: MMs00053884

Type: Neutral
Formula: C₁₂H₁₁ClN₂

SMILES:

Clc1nc(nc(c1)C)-c1cc(ccc1)C

InChI:

InChI=1/C12H11ClN2/c1-8-4-3-5-10(6-8)12-14-9(2)7-11(13)15-12/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2564 kcal/mol

Physical Properties
Molecular Weight: 218.687 g/mol	logS: -4.80626	SlogP: 3.41384	Reactive groups: 0

Topological Properties
Globularity: 0.012102	Sterimol/B1: 2.51224	Sterimol/B2: 2.51404	Sterimol/B3: 4.70278
Sterimol/B4: 5.76148	Sterimol/L: 12.9913

Surface and Volume Properties
Accessible surface: 439.766	Positive charged surface: 219.334	Negative charged surface: 215.121	Volume: 212
Hydrophobic surface: 411.98	Hydrophilic surface: 27.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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.