MMsINC Database Search


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MMsINC code: MMs00603505

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)Cc1ccccc1

InChI:

InChI=1/C15H13ClN2O2/c16-13-8-4-7-12(10-13)15(20)18-17-14(19)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.823 kcal/mol

Physical Properties
Molecular Weight: 288.734 g/mol	logS: -4.37916	SlogP: 2.34367	Reactive groups: 0

Topological Properties
Globularity: 0.0421537	Sterimol/B1: 3.61715	Sterimol/B2: 3.61868	Sterimol/B3: 4.37953
Sterimol/B4: 5.28254	Sterimol/L: 16.6306

Surface and Volume Properties
Accessible surface: 528.599	Positive charged surface: 255.009	Negative charged surface: 273.59	Volume: 262.875
Hydrophobic surface: 432.445	Hydrophilic surface: 96.154

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

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Ions/Tautomers related molecules: no related molecules available.