MMsINC Database Search


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MMsINC code: MMs00573629

Type: Neutral
Formula: C₁₁H₈FN₃O

SMILES:

Fc1ccc(NC(=O)c2nnccc2)cc1

InChI:

InChI=1/C11H8FN3O/c12-8-3-5-9(6-4-8)14-11(16)10-2-1-7-13-15-10/h1-7H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5608 kcal/mol

Physical Properties
Molecular Weight: 217.203 g/mol	logS: -2.53745	SlogP: 1.868	Reactive groups: 0

Topological Properties
Globularity: 0.0132205	Sterimol/B1: 2.17173	Sterimol/B2: 2.77441	Sterimol/B3: 3.14544
Sterimol/B4: 4.39023	Sterimol/L: 14.3484

Surface and Volume Properties
Accessible surface: 406.726	Positive charged surface: 211.887	Negative charged surface: 194.838	Volume: 193.125
Hydrophobic surface: 321.857	Hydrophilic surface: 84.869

Pharmacophoric Properties
Hydrogen bond donors: 1	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.