MMsINC Database Search


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MMsINC code: MMs02682286

Type: Neutral
Formula: C₁₇H₁₁ClFN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2ccccc2F)cc1

InChI:

InChI=1/C17H11ClFN5/c18-11-5-7-12(8-6-11)24-17-13(9-22-24)16(20-10-21-17)23-15-4-2-1-3-14(15)19/h1-10H,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.472 kcal/mol

Physical Properties
Molecular Weight: 339.761 g/mol	logS: -6.01368	SlogP: 4.3516	Reactive groups: 0

Topological Properties
Globularity: 0.0108085	Sterimol/B1: 2.43846	Sterimol/B2: 2.74045	Sterimol/B3: 2.96041
Sterimol/B4: 5.91775	Sterimol/L: 18.5263

Surface and Volume Properties
Accessible surface: 551.372	Positive charged surface: 285.038	Negative charged surface: 261.369	Volume: 293.875
Hydrophobic surface: 481.013	Hydrophilic surface: 70.359

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.