MMsINC Database Search


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MMsINC code: MMs01247588

Type: Neutral
Formula: C₁₂H₁₀ClN₃O₂

SMILES:

Clc1nc(Nc2ccccc2C(OC)=O)ccn1

InChI:

InChI=1/C12H10ClN3O2/c1-18-11(17)8-4-2-3-5-9(8)15-10-6-7-14-12(13)16-10/h2-7H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4729 kcal/mol

Physical Properties
Molecular Weight: 263.684 g/mol	logS: -3.93708	SlogP: 2.6602	Reactive groups: 1

Topological Properties
Globularity: 0.17922	Sterimol/B1: 2.24497	Sterimol/B2: 3.57932	Sterimol/B3: 4.1996
Sterimol/B4: 8.75797	Sterimol/L: 13.157

Surface and Volume Properties
Accessible surface: 465.245	Positive charged surface: 278.768	Negative charged surface: 186.478	Volume: 231.375
Hydrophobic surface: 380.397	Hydrophilic surface: 84.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.