MMsINC Database Search


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MMsINC code: MMs02104071

Type: Neutral
Formula: C₁₆H₁₂ClFN₄O

SMILES:

Clc1ccc(-n2nc(nc2C)C(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C16H12ClFN4O/c1-10-19-15(16(23)20-13-6-4-12(18)5-7-13)21-22(10)14-8-2-11(17)3-9-14/h2-9H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.968 kcal/mol

Physical Properties
Molecular Weight: 330.75 g/mol	logS: -4.52462	SlogP: 3.62052	Reactive groups: 0

Topological Properties
Globularity: 0.0308516	Sterimol/B1: 2.34163	Sterimol/B2: 2.92538	Sterimol/B3: 2.95766
Sterimol/B4: 6.77053	Sterimol/L: 18.8887

Surface and Volume Properties
Accessible surface: 558.409	Positive charged surface: 256.695	Negative charged surface: 301.714	Volume: 286.875
Hydrophobic surface: 474.464	Hydrophilic surface: 83.945

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.