MMsINC Database Search


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MMsINC code: MMs00663290

Type: Neutral
Formula: C₂₀H₁₂ClFN₂O

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2ccccc2F)cc1

InChI:

InChI=1/C20H12ClFN2O/c21-13-9-11-14(12-10-13)25-20-16-6-2-4-8-18(16)23-19(24-20)15-5-1-3-7-17(15)22/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1272 kcal/mol

Physical Properties
Molecular Weight: 350.78 g/mol	logS: -7.94332	SlogP: 5.8816	Reactive groups: 0

Topological Properties
Globularity: 0.0728904	Sterimol/B1: 3.15077	Sterimol/B2: 3.56144	Sterimol/B3: 3.73135
Sterimol/B4: 9.011	Sterimol/L: 15.1141

Surface and Volume Properties
Accessible surface: 573.329	Positive charged surface: 271.732	Negative charged surface: 290.915	Volume: 312.75
Hydrophobic surface: 544.797	Hydrophilic surface: 28.532

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.