MMsINC Database Search


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MMsINC code: MMs02637491

Type: Neutral
Formula: C₁₀H₆FN₃O

SMILES:

Fc1cc2c3N=CNC(=O)c3[nH]c2cc1

InChI:

InChI=1/C10H6FN3O/c11-5-1-2-7-6(3-5)8-9(14-7)10(15)13-4-12-8/h1-4,14H,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1926 kcal/mol

Physical Properties
Molecular Weight: 203.176 g/mol	logS: -2.82553	SlogP: 1.7102	Reactive groups: 0

Topological Properties
Globularity: 1.05656e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 3.60113
Sterimol/B4: 4.2728	Sterimol/L: 11.5969

Surface and Volume Properties
Accessible surface: 367.475	Positive charged surface: 201.706	Negative charged surface: 159.958	Volume: 169.375
Hydrophobic surface: 212.442	Hydrophilic surface: 155.033

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.