MMsINC Database Search


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MMsINC code: MMs00419202

Type: Neutral
Formula: C₁₉H₁₄FN₃O

SMILES:

Fc1ccccc1CNc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C19H14FN3O/c20-16-5-2-1-4-14(16)12-22-15-9-7-13(8-10-15)19-23-18-17(24-19)6-3-11-21-18/h1-11,22H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9132 kcal/mol

Physical Properties
Molecular Weight: 319.339 g/mol	logS: -7.01137	SlogP: 4.9074	Reactive groups: 0

Topological Properties
Globularity: 0.0256321	Sterimol/B1: 2.38989	Sterimol/B2: 3.49181	Sterimol/B3: 4.33722
Sterimol/B4: 4.93975	Sterimol/L: 19.9579

Surface and Volume Properties
Accessible surface: 572.159	Positive charged surface: 329.638	Negative charged surface: 242.522	Volume: 297.375
Hydrophobic surface: 491.68	Hydrophilic surface: 80.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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.