MMsINC Database Search


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MMsINC code: MMs00559974

Type: Neutral
Formula: C₁₁H₉ClFN₃O

SMILES:

Clc1nc(Nc2ccccc2OC)c(F)cn1

InChI:

InChI=1/C11H9ClFN3O/c1-17-9-5-3-2-4-8(9)15-10-7(13)6-14-11(12)16-10/h2-6H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5738 kcal/mol

Physical Properties
Molecular Weight: 253.664 g/mol	logS: -3.90071	SlogP: 3.0213	Reactive groups: 1

Topological Properties
Globularity: 0.0304536	Sterimol/B1: 2.56394	Sterimol/B2: 2.88992	Sterimol/B3: 2.90125
Sterimol/B4: 6.83252	Sterimol/L: 12.0519

Surface and Volume Properties
Accessible surface: 438.619	Positive charged surface: 252.666	Negative charged surface: 185.953	Volume: 215.375
Hydrophobic surface: 382.476	Hydrophilic surface: 56.143

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.