MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02248349

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1cc2c(nc(nc2Nc2ccc(OC)cc2)C)cc1

InChI:

InChI=1/C16H14ClN3O/c1-10-18-15-8-3-11(17)9-14(15)16(19-10)20-12-4-6-13(21-2)7-5-12/h3-9H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.689 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -4.84296	SlogP: 4.34382	Reactive groups: 0

Topological Properties
Globularity: 0.0252623	Sterimol/B1: 2.01832	Sterimol/B2: 2.35823	Sterimol/B3: 3.43186
Sterimol/B4: 9.37389	Sterimol/L: 16.319

Surface and Volume Properties
Accessible surface: 529.367	Positive charged surface: 303.568	Negative charged surface: 221.141	Volume: 277
Hydrophobic surface: 472.451	Hydrophilic surface: 56.916

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.