MMsINC Database Search


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MMsINC code: MMs01900584

Type: Neutral
Formula: C₁₉H₁₈FN₅

SMILES:

Fc1cc(ccc1)\C=N\Nc1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C19H18FN5/c1-14-10-18(25-22-13-16-8-5-9-17(20)11-16)24-19(23-14)21-12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3,(H2,21,23,24,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7894 kcal/mol

Physical Properties
Molecular Weight: 335.386 g/mol	logS: -4.9955	SlogP: 4.24862	Reactive groups: 0

Topological Properties
Globularity: 0.0462425	Sterimol/B1: 2.1695	Sterimol/B2: 3.6174	Sterimol/B3: 3.61749
Sterimol/B4: 11.138	Sterimol/L: 16.0634

Surface and Volume Properties
Accessible surface: 636.162	Positive charged surface: 376.555	Negative charged surface: 259.606	Volume: 328.375
Hydrophobic surface: 531.526	Hydrophilic surface: 104.636

Pharmacophoric Properties
Hydrogen bond donors: 2	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.