MMsINC Database Search


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MMsINC code: MMs02699515

Type: Neutral
Formula: C₁₂H₉FN₂

SMILES:

Fc1ccc(cc1)\C=N\c1ncccc1

InChI:

InChI=1/C12H9FN2/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h1-9H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0242 kcal/mol

Physical Properties
Molecular Weight: 200.216 g/mol	logS: -2.65772	SlogP: 2.9713	Reactive groups: 0

Topological Properties
Globularity: 4.06761e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10347	Sterimol/B3: 2.84189
Sterimol/B4: 4.84878	Sterimol/L: 14.3901

Surface and Volume Properties
Accessible surface: 417.154	Positive charged surface: 239.811	Negative charged surface: 177.343	Volume: 193.625
Hydrophobic surface: 380.06	Hydrophilic surface: 37.094

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02699516
PUBCHEM-ZINC00524243