MMsINC Database Search


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MMsINC code: MMs01582468

Type: Neutral
Formula: C₁₅H₁₂F₂N₄O

SMILES:

FC(F)Oc1ccccc1\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12F2N4O/c16-14(17)22-13-8-4-1-5-10(13)9-18-21-15-19-11-6-2-3-7-12(11)20-15/h1-9,14H,(H2,19,20,21)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4388 kcal/mol

Physical Properties
Molecular Weight: 302.284 g/mol	logS: -4.1626	SlogP: 4.0302	Reactive groups: 0

Topological Properties
Globularity: 0.00475521	Sterimol/B1: 2.63579	Sterimol/B2: 2.64033	Sterimol/B3: 3.44017
Sterimol/B4: 5.34826	Sterimol/L: 16.4741

Surface and Volume Properties
Accessible surface: 519.086	Positive charged surface: 291.767	Negative charged surface: 227.319	Volume: 264.75
Hydrophobic surface: 345.688	Hydrophilic surface: 173.398

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.