MMsINC Database Search


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

MMsINC code: MMs01231391

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H13ClN2O2/c1-10-5-7-11(8-6-10)14(19)17-18-15(20)12-3-2-4-13(16)9-12/h2-9H,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9778 kcal/mol

Physical Properties
Molecular Weight: 288.734 g/mol	logS: -4.79161	SlogP: 2.72322	Reactive groups: 0

Topological Properties
Globularity: 0.00233524	Sterimol/B1: 2.10305	Sterimol/B2: 2.51223	Sterimol/B3: 3.46226
Sterimol/B4: 5.42971	Sterimol/L: 17.5258

Surface and Volume Properties
Accessible surface: 527.57	Positive charged surface: 236.994	Negative charged surface: 290.576	Volume: 264.625
Hydrophobic surface: 431.633	Hydrophilic surface: 95.937

Pharmacophoric Properties
Hydrogen bond donors: 2	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.