MMsINC Database Search


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MMsINC code: MMs01024493

Type: Neutral
Formula: C₁₇H₁₅FN₄

SMILES:

Fc1cc(Nc2ncnc(Nc3ccc(cc3)C)c2)ccc1

InChI:

InChI=1/C17H15FN4/c1-12-5-7-14(8-6-12)21-16-10-17(20-11-19-16)22-15-4-2-3-13(18)9-15/h2-11H,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8753 kcal/mol

Physical Properties
Molecular Weight: 294.333 g/mol	logS: -4.9198	SlogP: 4.41132	Reactive groups: 0

Topological Properties
Globularity: 0.0209388	Sterimol/B1: 2.84331	Sterimol/B2: 2.8651	Sterimol/B3: 3.15351
Sterimol/B4: 5.12537	Sterimol/L: 17.7305

Surface and Volume Properties
Accessible surface: 549.214	Positive charged surface: 332.453	Negative charged surface: 216.76	Volume: 282.375
Hydrophobic surface: 462.969	Hydrophilic surface: 86.245

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.