MMsINC Database Search


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MMsINC code: MMs02925814

Type: Neutral
Formula: C₁₀H₈FN₃

SMILES:

Fc1ccc(cc1)-c1nc(ncc1)N

InChI:

InChI=1/C10H8FN3/c11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9/h1-6H,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.81925 kcal/mol

Physical Properties
Molecular Weight: 189.193 g/mol	logS: -3.30052	SlogP: 1.8649	Reactive groups: 0

Topological Properties
Globularity: 2.41295e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09924	Sterimol/B3: 2.71996
Sterimol/B4: 5.51921	Sterimol/L: 12.3138

Surface and Volume Properties
Accessible surface: 369.8	Positive charged surface: 216.756	Negative charged surface: 147.508	Volume: 174.5
Hydrophobic surface: 263.027	Hydrophilic surface: 106.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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.