MMsINC Database Search


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MMsINC code: MMs00830958

Type: Neutral
Formula: C₁₆H₁₃ClN₂

SMILES:

Clc1ccc(Nc2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C16H13ClN2/c1-11-10-16(14-4-2-3-5-15(14)18-11)19-13-8-6-12(17)7-9-13/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4797 kcal/mol

Physical Properties
Molecular Weight: 268.747 g/mol	logS: -4.64142	SlogP: 4.94022	Reactive groups: 0

Topological Properties
Globularity: 0.0438592	Sterimol/B1: 2.1269	Sterimol/B2: 2.54437	Sterimol/B3: 3.48627
Sterimol/B4: 8.12098	Sterimol/L: 15.3614

Surface and Volume Properties
Accessible surface: 491.954	Positive charged surface: 245.383	Negative charged surface: 240.981	Volume: 257.75
Hydrophobic surface: 463.81	Hydrophilic surface: 28.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.