MMsINC Database Search


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MMsINC code: MMs00839922

Type: Neutral
Formula: C₁₀H₈FN₃O

SMILES:

Fc1ccccc1NC(=O)c1n[nH]cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6591 kcal/mol

Physical Properties
Molecular Weight: 205.192 g/mol	logS: -2.23881	SlogP: 1.8011	Reactive groups: 0

Topological Properties
Globularity: 0.00990445	Sterimol/B1: 2.11313	Sterimol/B2: 2.49774	Sterimol/B3: 2.67266
Sterimol/B4: 5.36807	Sterimol/L: 13.6491

Surface and Volume Properties
Accessible surface: 391.048	Positive charged surface: 204.401	Negative charged surface: 186.647	Volume: 180.5
Hydrophobic surface: 256.977	Hydrophilic surface: 134.071

Pharmacophoric Properties
Hydrogen bond donors: 3	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.