MMsINC Database Search


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MMsINC code: MMs00070104

Type: Neutral
Formula: C₁₄H₈FN₃

SMILES:

Fc1cc2c3nc4c(nc3[nH]c2cc1)cccc4

InChI:

InChI=1/C14H8FN3/c15-8-5-6-10-9(7-8)13-14(17-10)18-12-4-2-1-3-11(12)16-13/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7717 kcal/mol

Physical Properties
Molecular Weight: 237.237 g/mol	logS: -4.79406	SlogP: 3.4034	Reactive groups: 0

Topological Properties
Globularity: 5.8303e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09956	Sterimol/B3: 3.03341
Sterimol/B4: 5.14158	Sterimol/L: 14.1383

Surface and Volume Properties
Accessible surface: 425.465	Positive charged surface: 222.996	Negative charged surface: 197.455	Volume: 215.625
Hydrophobic surface: 354.301	Hydrophilic surface: 71.164

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.