MMsINC Database Search


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

MMsINC code: MMs00800606

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccccc1CNc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C19H14ClN3O/c20-16-5-2-1-4-14(16)12-22-15-9-7-13(8-10-15)19-23-18-17(24-19)6-3-11-21-18/h1-11,22H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7357 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -7.45068	SlogP: 5.4217	Reactive groups: 0

Topological Properties
Globularity: 0.0272847	Sterimol/B1: 2.38795	Sterimol/B2: 3.47136	Sterimol/B3: 4.34708
Sterimol/B4: 5.80236	Sterimol/L: 19.9573

Surface and Volume Properties
Accessible surface: 585.607	Positive charged surface: 317.153	Negative charged surface: 268.454	Volume: 312
Hydrophobic surface: 506.373	Hydrophilic surface: 79.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.