MMsINC Database Search


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

MMsINC code: MMs01040986

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂

SMILES:

Clc1cc(N(C(=O)c2nn(c-3c2COc2c-3cccc2)C)C)ccc1

InChI:

InChI=1/C19H16ClN3O2/c1-22(13-7-5-6-12(20)10-13)19(24)17-15-11-25-16-9-4-3-8-14(16)18(15)23(2)21-17/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.598 kcal/mol

Physical Properties
Molecular Weight: 353.809 g/mol	logS: -5.0341	SlogP: 4.5351	Reactive groups: 0

Topological Properties
Globularity: 0.0123228	Sterimol/B1: 2.24412	Sterimol/B2: 2.65233	Sterimol/B3: 2.96276
Sterimol/B4: 8.33627	Sterimol/L: 17.4376

Surface and Volume Properties
Accessible surface: 573.371	Positive charged surface: 339.625	Negative charged surface: 233.746	Volume: 319.375
Hydrophobic surface: 512.633	Hydrophilic surface: 60.738

Pharmacophoric Properties
Hydrogen bond donors: 0	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.