MMsINC Database Search


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MMsINC code: MMs00092582

Type: Neutral
Formula: C₁₄H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCCCC1

InChI:

InChI=1/C14H15ClN2O/c15-12-8-6-10(7-9-12)13-16-14(18-17-13)11-4-2-1-3-5-11/h6-9,11H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6933 kcal/mol

Physical Properties
Molecular Weight: 262.74 g/mol	logS: -5.92565	SlogP: 4.4377	Reactive groups: 0

Topological Properties
Globularity: 0.061561	Sterimol/B1: 2.50959	Sterimol/B2: 3.62202	Sterimol/B3: 3.6268
Sterimol/B4: 5.14002	Sterimol/L: 16.8282

Surface and Volume Properties
Accessible surface: 486.323	Positive charged surface: 273.817	Negative charged surface: 212.506	Volume: 247.375
Hydrophobic surface: 442.605	Hydrophilic surface: 43.718

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.