MMsINC Database Search


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MMsINC code: MMs02635136

Type: Neutral
Formula: C₁₂H₉ClFN₃O

SMILES:

Clc1ncccc1NC(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C12H9ClFN3O/c13-11-10(5-2-6-15-11)17-12(18)16-9-4-1-3-8(14)7-9/h1-7H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1521 kcal/mol

Physical Properties
Molecular Weight: 265.675 g/mol	logS: -3.33444	SlogP: 3.5181	Reactive groups: 0

Topological Properties
Globularity: 0.0408997	Sterimol/B1: 2.48134	Sterimol/B2: 2.48577	Sterimol/B3: 3.54211
Sterimol/B4: 6.06967	Sterimol/L: 14.4636

Surface and Volume Properties
Accessible surface: 457.59	Positive charged surface: 231.608	Negative charged surface: 225.982	Volume: 222.625
Hydrophobic surface: 382.621	Hydrophilic surface: 74.969

Pharmacophoric Properties
Hydrogen bond donors: 2	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.