MMsINC Database Search


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MMsINC code: MMs00479481

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1c2cc(OC)ccc2nc2c1cccc2

InChI:

InChI=1/C14H10ClNO/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.277 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -4.60477	SlogP: 4.05	Reactive groups: 0

Topological Properties
Globularity: 0.00498123	Sterimol/B1: 2.37491	Sterimol/B2: 2.37519	Sterimol/B3: 4.38523
Sterimol/B4: 4.90073	Sterimol/L: 14.3574

Surface and Volume Properties
Accessible surface: 436.007	Positive charged surface: 231.967	Negative charged surface: 192.969	Volume: 225.5
Hydrophobic surface: 399.527	Hydrophilic surface: 36.48

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.