MMsINC Database Search


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MMsINC code: MMs01752787

Type: Neutral
Formula: C₁₇H₁₂ClFN₄

SMILES:

Clc1ccccc1CNc1ncnc2c1[nH]c1c2cc(F)cc1

InChI:

InChI=1/C17H12ClFN4/c18-13-4-2-1-3-10(13)8-20-17-16-15(21-9-22-17)12-7-11(19)5-6-14(12)23-16/h1-7,9,23H,8H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2697 kcal/mol

Physical Properties
Molecular Weight: 326.762 g/mol	logS: -5.29801	SlogP: 4.7821	Reactive groups: 0

Topological Properties
Globularity: 0.0500949	Sterimol/B1: 2.413	Sterimol/B2: 3.84309	Sterimol/B3: 5.90921
Sterimol/B4: 6.52452	Sterimol/L: 16.5932

Surface and Volume Properties
Accessible surface: 549.013	Positive charged surface: 283.788	Negative charged surface: 258.96	Volume: 285.5
Hydrophobic surface: 451.169	Hydrophilic surface: 97.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.