MMsINC Database Search


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MMsINC code: MMs01813545

Type: Neutral
Formula: C₁₂H₉FN₆

SMILES:

Fc1ccc(cc1)C1n2ncnc2NC(N)=C1C#N

InChI:

InChI=1/C12H9FN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)18-12-16-6-17-19(10)12/h1-4,6,10H,15H2,(H,16,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0259 kcal/mol

Physical Properties
Molecular Weight: 256.244 g/mol	logS: -3.19296	SlogP: 1.22148	Reactive groups: 0

Topological Properties
Globularity: 0.256725	Sterimol/B1: 2.5625	Sterimol/B2: 5.3078	Sterimol/B3: 5.3259
Sterimol/B4: 5.96339	Sterimol/L: 11.1586

Surface and Volume Properties
Accessible surface: 434.883	Positive charged surface: 248.524	Negative charged surface: 186.359	Volume: 222.25
Hydrophobic surface: 206.601	Hydrophilic surface: 228.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.