MMsINC Database Search


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MMsINC code: MMs03266103

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1cc2[nH]c(nc2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C14H11ClN2O/c1-18-11-5-2-9(3-6-11)14-16-12-7-4-10(15)8-13(12)17-14/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6214 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -5.27491	SlogP: 3.8919	Reactive groups: 0

Topological Properties
Globularity: 0.00362682	Sterimol/B1: 2.37481	Sterimol/B2: 2.37529	Sterimol/B3: 3.42355
Sterimol/B4: 4.70874	Sterimol/L: 16.8214

Surface and Volume Properties
Accessible surface: 477.764	Positive charged surface: 256.154	Negative charged surface: 221.611	Volume: 238
Hydrophobic surface: 432.171	Hydrophilic surface: 45.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.