MMsINC Database Search


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MMsINC code: MMs02109331

Type: Neutral
Formula: C₁₄H₉F₂N₃O

SMILES:

Fc1cc(F)ccc1NC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C14H9F2N3O/c15-8-5-6-12(10(16)7-8)18-14-17-11-4-2-1-3-9(11)13(20)19-14/h1-7H,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8704 kcal/mol

Physical Properties
Molecular Weight: 273.242 g/mol	logS: -4.44649	SlogP: 2.8078	Reactive groups: 0

Topological Properties
Globularity: 0.0290291	Sterimol/B1: 2.43423	Sterimol/B2: 3.06804	Sterimol/B3: 3.46624
Sterimol/B4: 5.74754	Sterimol/L: 13.6885

Surface and Volume Properties
Accessible surface: 451.266	Positive charged surface: 229.797	Negative charged surface: 221.469	Volume: 230.25
Hydrophobic surface: 350.364	Hydrophilic surface: 100.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.