MMsINC Database Search


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MMsINC code: MMs02625400

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O

SMILES:

Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2F)cc1

InChI:

InChI=1/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.822 kcal/mol

Physical Properties
Molecular Weight: 302.736 g/mol	logS: -4.82667	SlogP: 3.2929	Reactive groups: 0

Topological Properties
Globularity: 0.21326	Sterimol/B1: 2.85639	Sterimol/B2: 3.86839	Sterimol/B3: 5.18023
Sterimol/B4: 7.34547	Sterimol/L: 12.738

Surface and Volume Properties
Accessible surface: 490.839	Positive charged surface: 258.562	Negative charged surface: 232.278	Volume: 265.875
Hydrophobic surface: 442.257	Hydrophilic surface: 48.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.