MMsINC Database Search


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MMsINC code: MMs00966770

Type: Neutral
Formula: C₁₉H₁₄FN₃O

SMILES:

Fc1ccc(NC2N(C(=O)c3c2cccc3)c2cccnc2)cc1

InChI:

InChI=1/C19H14FN3O/c20-13-7-9-14(10-8-13)22-18-16-5-1-2-6-17(16)19(24)23(18)15-4-3-11-21-12-15/h1-12,18,22H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4898 kcal/mol

Physical Properties
Molecular Weight: 319.339 g/mol	logS: -3.87965	SlogP: 4.0873	Reactive groups: 0

Topological Properties
Globularity: 0.0934839	Sterimol/B1: 2.82025	Sterimol/B2: 3.49216	Sterimol/B3: 4.0155
Sterimol/B4: 8.64971	Sterimol/L: 13.862

Surface and Volume Properties
Accessible surface: 533.185	Positive charged surface: 299.495	Negative charged surface: 233.69	Volume: 295.625
Hydrophobic surface: 469.545	Hydrophilic surface: 63.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.