MMsINC Database Search


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MMsINC code: MMs02700981

Type: Neutral
Formula: C₁₉H₁₅FN₄

SMILES:

Fc1cc2c3ncnc(NC4CC4c4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C19H15FN4/c20-12-6-7-15-14(8-12)17-18(23-15)19(22-10-21-17)24-16-9-13(16)11-4-2-1-3-5-11/h1-8,10,13,16,23H,9H2,(H,21,22,24)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6395 kcal/mol

Physical Properties
Molecular Weight: 318.355 g/mol	logS: -4.85036	SlogP: 4.2182	Reactive groups: 0

Topological Properties
Globularity: 0.0591431	Sterimol/B1: 3.08957	Sterimol/B2: 4.45772	Sterimol/B3: 5.04461
Sterimol/B4: 5.28367	Sterimol/L: 18.1873

Surface and Volume Properties
Accessible surface: 571.332	Positive charged surface: 320.312	Negative charged surface: 245.532	Volume: 300.875
Hydrophobic surface: 452.228	Hydrophilic surface: 119.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.