MMsINC Database Search


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MMsINC code: MMs02664551

Type: Neutral
Formula: C₁₂H₁₀FN₃

SMILES:

Fc1ccc(cc1)\C=N\c1cccnc1N

InChI:

InChI=1/C12H10FN3/c13-10-5-3-9(4-6-10)8-16-11-2-1-7-15-12(11)14/h1-8H,(H2,14,15)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7736 kcal/mol

Physical Properties
Molecular Weight: 215.231 g/mol	logS: -2.3786	SlogP: 2.5535	Reactive groups: 0

Topological Properties
Globularity: 0.0398464	Sterimol/B1: 2.27986	Sterimol/B2: 2.43423	Sterimol/B3: 3.25362
Sterimol/B4: 5.6628	Sterimol/L: 14.4202

Surface and Volume Properties
Accessible surface: 422.569	Positive charged surface: 261.971	Negative charged surface: 160.598	Volume: 204.875
Hydrophobic surface: 326.628	Hydrophilic surface: 95.941

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.