MMsINC Database Search


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MMsINC code: MMs00289007

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)COc1ccccc1

InChI:

InChI=1/C15H13ClN2O3/c16-12-6-4-5-11(9-12)15(20)18-17-14(19)10-21-13-7-2-1-3-8-13/h1-9H,10H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4403 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -4.39451	SlogP: 2.18	Reactive groups: 0

Topological Properties
Globularity: 0.0019558	Sterimol/B1: 2.37392	Sterimol/B2: 2.37618	Sterimol/B3: 3.6973
Sterimol/B4: 5.41264	Sterimol/L: 18.7404

Surface and Volume Properties
Accessible surface: 554.116	Positive charged surface: 261.298	Negative charged surface: 292.818	Volume: 272.75
Hydrophobic surface: 439.488	Hydrophilic surface: 114.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.