MMsINC Database Search


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MMsINC code: MMs02757481

Type: Neutral
Formula: C₁₉H₁₃FN₄

SMILES:

Fc1ccc(cc1)-c1c2c(nc(c1)-c1ccccc1)ncnc2N

InChI:

InChI=1/C19H13FN4/c20-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)24-19-17(15)18(21)22-11-23-19/h1-11H,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4496 kcal/mol

Physical Properties
Molecular Weight: 316.339 g/mol	logS: -7.26202	SlogP: 4.0801	Reactive groups: 0

Topological Properties
Globularity: 0.041294	Sterimol/B1: 3.16705	Sterimol/B2: 3.39402	Sterimol/B3: 3.64736
Sterimol/B4: 7.90979	Sterimol/L: 14.7807

Surface and Volume Properties
Accessible surface: 525.527	Positive charged surface: 292.527	Negative charged surface: 221.352	Volume: 289.375
Hydrophobic surface: 393.839	Hydrophilic surface: 131.688

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.