MMsINC Database Search


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

MMsINC code: MMs02788339

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc2[nH]nc(c2c2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C19H16ClN3O2/c1-10-17-13-8-15(24-2)16(25-3)9-14(13)18(21-19(17)23-22-10)11-4-6-12(20)7-5-11/h4-9H,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.667 kcal/mol

Physical Properties
Molecular Weight: 353.809 g/mol	logS: -7.06802	SlogP: 4.75712	Reactive groups: 0

Topological Properties
Globularity: 0.0366578	Sterimol/B1: 2.88472	Sterimol/B2: 2.91159	Sterimol/B3: 4.40256
Sterimol/B4: 8.04733	Sterimol/L: 15.5005

Surface and Volume Properties
Accessible surface: 568.168	Positive charged surface: 346.059	Negative charged surface: 204.497	Volume: 322.25
Hydrophobic surface: 477.053	Hydrophilic surface: 91.115

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.