MMsINC Database Search


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MMsINC code: MMs02046027

Type: Neutral
Formula: C₁₇H₁₁ClFN₅

SMILES:

Clc1ccc(Nc2ncnc3n(ncc23)-c2ccc(F)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5589 kcal/mol

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

Topological Properties
Globularity: 0.0134189	Sterimol/B1: 2.28164	Sterimol/B2: 3.23071	Sterimol/B3: 3.35095
Sterimol/B4: 5.2461	Sterimol/L: 18.7718

Surface and Volume Properties
Accessible surface: 554.737	Positive charged surface: 284.506	Negative charged surface: 265.232	Volume: 294.5
Hydrophobic surface: 481.271	Hydrophilic surface: 73.466

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.