MMsINC Database Search


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

MMsINC code: MMs02631168

Type: Neutral
Formula: C₁₅H₁₆ClN₃O

SMILES:

Clc1ccccc1CN(Cc1cccnc1)C(=O)NC

InChI:

InChI=1/C15H16ClN3O/c1-17-15(20)19(10-12-5-4-8-18-9-12)11-13-6-2-3-7-14(13)16/h2-9H,10-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0358 kcal/mol

Physical Properties
Molecular Weight: 289.766 g/mol	logS: -2.51029	SlogP: 3.6094	Reactive groups: 0

Topological Properties
Globularity: 0.0971902	Sterimol/B1: 1.99179	Sterimol/B2: 2.90483	Sterimol/B3: 3.84957
Sterimol/B4: 9.08917	Sterimol/L: 14.1736

Surface and Volume Properties
Accessible surface: 497.14	Positive charged surface: 326.18	Negative charged surface: 170.96	Volume: 271.625
Hydrophobic surface: 437.044	Hydrophilic surface: 60.096

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.