MMsINC Database Search


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

MMsINC code: MMs02060676

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1

InChI:

InChI=1/C17H16ClN3O/c18-13-8-10-15(11-9-13)21(16-7-4-12-19-16)17(22)20-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.504 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -4.59496	SlogP: 4.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0752326	Sterimol/B1: 3.08903	Sterimol/B2: 3.3769	Sterimol/B3: 4.3017
Sterimol/B4: 7.29962	Sterimol/L: 15.404

Surface and Volume Properties
Accessible surface: 545.158	Positive charged surface: 301.084	Negative charged surface: 244.074	Volume: 293.625
Hydrophobic surface: 511.586	Hydrophilic surface: 33.572

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.