MMsINC Database Search


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MMsINC code: MMs02710734

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccccc1C(=O)NNC(=O)COc1ccccc1C

InChI:

InChI=1/C16H15ClN2O3/c1-11-6-2-5-9-14(11)22-10-15(20)18-19-16(21)12-7-3-4-8-13(12)17/h2-9H,10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6566 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.55498	SlogP: 2.48842	Reactive groups: 0

Topological Properties
Globularity: 0.0036398	Sterimol/B1: 2.03128	Sterimol/B2: 2.37898	Sterimol/B3: 2.51231
Sterimol/B4: 7.2877	Sterimol/L: 18.609

Surface and Volume Properties
Accessible surface: 567.703	Positive charged surface: 294.474	Negative charged surface: 273.228	Volume: 287.75
Hydrophobic surface: 470.712	Hydrophilic surface: 96.991

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.