MMsINC Database Search


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MMsINC code: MMs01972310

Type: Neutral
Formula: C₁₄H₉FN₂O

SMILES:

Fc1ccc(\N=C/2\c3c(NC\2=O)cccc3)cc1

InChI:

InChI=1/C14H9FN2O/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)17-14(13)18/h1-8H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3921 kcal/mol

Physical Properties
Molecular Weight: 240.237 g/mol	logS: -4.25433	SlogP: 2.8986	Reactive groups: 0

Topological Properties
Globularity: 0.110596	Sterimol/B1: 2.4198	Sterimol/B2: 2.99515	Sterimol/B3: 3.89773
Sterimol/B4: 7.5241	Sterimol/L: 12.038

Surface and Volume Properties
Accessible surface: 427.108	Positive charged surface: 219.74	Negative charged surface: 207.368	Volume: 216.875
Hydrophobic surface: 325.527	Hydrophilic surface: 101.581

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.