MMsINC Database Search


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MMsINC code: MMs03615458

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ncccc1C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C14H13ClN2O/c1-9-5-3-6-10(2)12(9)17-14(18)11-7-4-8-16-13(11)15/h3-8H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7497 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -3.46322	SlogP: 3.60414	Reactive groups: 0

Topological Properties
Globularity: 0.10689	Sterimol/B1: 2.10827	Sterimol/B2: 3.49093	Sterimol/B3: 4.87498
Sterimol/B4: 7.14868	Sterimol/L: 14.2264

Surface and Volume Properties
Accessible surface: 469.89	Positive charged surface: 251.642	Negative charged surface: 218.248	Volume: 244.375
Hydrophobic surface: 428.972	Hydrophilic surface: 40.918

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.