MMsINC Database Search


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MMsINC code: MMs02642543

Type: Neutral
Formula: C₁₀H₈FN₃O

SMILES:

Fc1cc(ccc1)C=1N=C(NC(=O)C=1)N

InChI:

InChI=1/C10H8FN3O/c11-7-3-1-2-6(4-7)8-5-9(15)14-10(12)13-8/h1-5H,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.60858 kcal/mol

Physical Properties
Molecular Weight: 205.192 g/mol	logS: -2.97549	SlogP: 0.6111	Reactive groups: 0

Topological Properties
Globularity: 2.71033e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09809	Sterimol/B3: 2.48991
Sterimol/B4: 6.05689	Sterimol/L: 11.993

Surface and Volume Properties
Accessible surface: 379.663	Positive charged surface: 204.231	Negative charged surface: 175.432	Volume: 178.375
Hydrophobic surface: 223.126	Hydrophilic surface: 156.537

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.