MMsINC Database Search


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MMsINC code: MMs03304079

Type: Neutral
Formula: C₁₆H₁₄ClFN₂O₂

SMILES:

Clc1cccc(F)c1\C=N\NC(=O)COc1ccccc1C

InChI:

InChI=1/C16H14ClFN2O2/c1-11-5-2-3-8-15(11)22-10-16(21)20-19-9-12-13(17)6-4-7-14(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)=99.6362 kcal/mol

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

Topological Properties
Globularity: 0.00370409	Sterimol/B1: 2.03438	Sterimol/B2: 2.37822	Sterimol/B3: 2.51229
Sterimol/B4: 6.70869	Sterimol/L: 18.5759

Surface and Volume Properties
Accessible surface: 561.311	Positive charged surface: 308.845	Negative charged surface: 252.466	Volume: 285.625
Hydrophobic surface: 484.854	Hydrophilic surface: 76.457

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.