MMsINC Database Search


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MMsINC code: MMs02613776

Type: Neutral
Formula: C₁₆H₁₃ClN₂

SMILES:

Clc1ccc(cc1)-c1cn(nc1)Cc1ccccc1

InChI:

InChI=1/C16H13ClN2/c17-16-8-6-14(7-9-16)15-10-18-19(12-15)11-13-4-2-1-3-5-13/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1414 kcal/mol

Physical Properties
Molecular Weight: 268.747 g/mol	logS: -4.6435	SlogP: 4.5182	Reactive groups: 0

Topological Properties
Globularity: 0.0752328	Sterimol/B1: 2.4711	Sterimol/B2: 3.87262	Sterimol/B3: 3.92284
Sterimol/B4: 5.25018	Sterimol/L: 16.5339

Surface and Volume Properties
Accessible surface: 507.195	Positive charged surface: 255.906	Negative charged surface: 251.289	Volume: 261.625
Hydrophobic surface: 475.011	Hydrophilic surface: 32.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.