MMsINC Database Search


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MMsINC code: MMs00046835

Type: Neutral
Formula: C₁₇H₁₄ClN

SMILES:

Clc1nc2c(cc1-c1cc(ccc1)C)cc(cc2)C

InChI:

InChI=1/C17H14ClN/c1-11-4-3-5-13(8-11)15-10-14-9-12(2)6-7-16(14)19-17(15)18/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6289 kcal/mol

Physical Properties
Molecular Weight: 267.759 g/mol	logS: -6.39319	SlogP: 5.17204	Reactive groups: 0

Topological Properties
Globularity: 0.0446382	Sterimol/B1: 2.5302	Sterimol/B2: 3.79744	Sterimol/B3: 4.32643
Sterimol/B4: 5.17571	Sterimol/L: 15.3669

Surface and Volume Properties
Accessible surface: 497.771	Positive charged surface: 251.185	Negative charged surface: 237.873	Volume: 264.25
Hydrophobic surface: 470.545	Hydrophilic surface: 27.226

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.