MMsINC Database Search


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

MMsINC code: MMs00592574

Type: Neutral
Formula: C₁₅H₁₆ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2ccc(N(C)C)cc2)ccc1

InChI:

InChI=1/C15H16ClN3O/c1-19(2)14-8-6-12(7-9-14)17-15(20)18-13-5-3-4-11(16)10-13/h3-10H,1-2H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5163 kcal/mol

Physical Properties
Molecular Weight: 289.766 g/mol	logS: -3.91375	SlogP: 4.05	Reactive groups: 0

Topological Properties
Globularity: 0.0387772	Sterimol/B1: 2.22377	Sterimol/B2: 2.89813	Sterimol/B3: 3.99845
Sterimol/B4: 6.09978	Sterimol/L: 17.6487

Surface and Volume Properties
Accessible surface: 538.243	Positive charged surface: 333.162	Negative charged surface: 205.081	Volume: 274.375
Hydrophobic surface: 478.081	Hydrophilic surface: 60.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.