MMsINC Database Search


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MMsINC code: MMs02041166

Type: Neutral
Formula: C₁₉H₁₆FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3Nc2ccc(cc2C)C)cc1

InChI:

InChI=1/C19H16FN5/c1-12-3-8-17(13(2)9-12)24-18-16-10-23-25(19(16)22-11-21-18)15-6-4-14(20)5-7-15/h3-11H,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.646 kcal/mol

Physical Properties
Molecular Weight: 333.37 g/mol	logS: -5.91378	SlogP: 4.31504	Reactive groups: 0

Topological Properties
Globularity: 0.024043	Sterimol/B1: 2.68437	Sterimol/B2: 2.99335	Sterimol/B3: 3.27283
Sterimol/B4: 6.12379	Sterimol/L: 18.7458

Surface and Volume Properties
Accessible surface: 582.843	Positive charged surface: 348.895	Negative charged surface: 228.392	Volume: 314.625
Hydrophobic surface: 519.536	Hydrophilic surface: 63.307

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.