MMsINC Database Search


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

MMsINC code: MMs00278738

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C19H14ClN3O2/c20-15-5-1-3-13(11-15)18(24)22-16-6-8-17(9-7-16)23-19(25)14-4-2-10-21-12-14/h1-12H,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.636 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -4.80101	SlogP: 4.2396	Reactive groups: 0

Topological Properties
Globularity: 0.0161527	Sterimol/B1: 2.22825	Sterimol/B2: 2.36673	Sterimol/B3: 3.97769
Sterimol/B4: 5.58965	Sterimol/L: 20.5626

Surface and Volume Properties
Accessible surface: 598.862	Positive charged surface: 313.6	Negative charged surface: 285.263	Volume: 316
Hydrophobic surface: 507.993	Hydrophilic surface: 90.869

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.