MMsINC Database Search


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MMsINC code: MMs02645820

Type: Neutral
Formula: C₁₆H₁₄ClFN₂O₂

SMILES:

Clc1ccc(OCC(=O)N\N=C\c2ccccc2F)cc1C

InChI:

InChI=1/C16H14ClFN2O2/c1-11-8-13(6-7-14(11)17)22-10-16(21)20-19-9-12-4-2-3-5-15(12)18/h2-9H,10H2,1H3,(H,20,21)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8665 kcal/mol

Physical Properties
Molecular Weight: 320.751 g/mol	logS: -4.80471	SlogP: 3.31662	Reactive groups: 0

Topological Properties
Globularity: 0.00323587	Sterimol/B1: 2.37527	Sterimol/B2: 2.51185	Sterimol/B3: 2.67148
Sterimol/B4: 5.84841	Sterimol/L: 19.7615

Surface and Volume Properties
Accessible surface: 573.838	Positive charged surface: 306.123	Negative charged surface: 267.716	Volume: 288.25
Hydrophobic surface: 481.872	Hydrophilic surface: 91.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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.