MMsINC Database Search


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MMsINC code: MMs00945792

Type: Neutral
Formula: C₁₉H₁₅FN₄O

SMILES:

Fc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(OC)cc1

InChI:

InChI=1/C19H15FN4O/c1-25-16-8-6-15(7-9-16)22-19-18(13-2-4-14(20)5-3-13)23-17-12-21-10-11-24(17)19/h2-12,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.106 kcal/mol

Physical Properties
Molecular Weight: 334.354 g/mol	logS: -4.67609	SlogP: 4.3021	Reactive groups: 0

Topological Properties
Globularity: 0.133476	Sterimol/B1: 2.2682	Sterimol/B2: 4.51008	Sterimol/B3: 5.69831
Sterimol/B4: 8.06971	Sterimol/L: 15.0202

Surface and Volume Properties
Accessible surface: 565.77	Positive charged surface: 367.686	Negative charged surface: 198.084	Volume: 309.25
Hydrophobic surface: 482.736	Hydrophilic surface: 83.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.