MMsINC Database Search


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MMsINC code: MMs01751638

Type: Neutral
Formula: C₁₈H₁₅FN₄

SMILES:

Fc1ccccc1CCNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H15FN4/c19-14-7-3-1-5-12(14)9-10-20-18-17-16(21-11-22-18)13-6-2-4-8-15(13)23-17/h1-8,11,23H,9-10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2966 kcal/mol

Physical Properties
Molecular Weight: 306.344 g/mol	logS: -4.62519	SlogP: 3.90477	Reactive groups: 0

Topological Properties
Globularity: 0.0360568	Sterimol/B1: 2.42003	Sterimol/B2: 4.14443	Sterimol/B3: 5.0582
Sterimol/B4: 5.52943	Sterimol/L: 18.4119

Surface and Volume Properties
Accessible surface: 562.542	Positive charged surface: 333.656	Negative charged surface: 222.376	Volume: 287.875
Hydrophobic surface: 455.864	Hydrophilic surface: 106.678

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.