MMsINC Database Search


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MMsINC code: MMs03351017

Type: Neutral
Formula: C₁₂H₁₀FN₃

SMILES:

Fc1cc(ccc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C12H10FN3/c13-11-5-3-4-10(8-11)9-15-16-12-6-1-2-7-14-12/h1-9H,(H,14,16)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9033 kcal/mol

Physical Properties
Molecular Weight: 215.231 g/mol	logS: -2.35501	SlogP: 2.6667	Reactive groups: 0

Topological Properties
Globularity: 3.78089e-07	Sterimol/B1: 2.10009	Sterimol/B2: 2.10055	Sterimol/B3: 3.39947
Sterimol/B4: 4.78725	Sterimol/L: 14.5304

Surface and Volume Properties
Accessible surface: 439.68	Positive charged surface: 258.246	Negative charged surface: 181.433	Volume: 207.625
Hydrophobic surface: 378.273	Hydrophilic surface: 61.407

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.