MMsINC Database Search


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MMsINC code: MMs02016422

Type: Neutral
Formula: C₁₂H₁₀FN₆+

SMILES:

Fc1cc(ccc1)\C=N\Nc1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C12H9FN6/c13-9-3-1-2-8(4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-7H,(H2,14,15,16,17,19)/p+1/b18-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3005 kcal/mol

Physical Properties
Molecular Weight: 257.252 g/mol	logS: -3.67582	SlogP: 1.3571	Reactive groups: 0

Topological Properties
Globularity: 1.01758e-08	Sterimol/B1: 2.09723	Sterimol/B2: 2.09755	Sterimol/B3: 2.96342
Sterimol/B4: 5.95554	Sterimol/L: 15.661

Surface and Volume Properties
Accessible surface: 478.04	Positive charged surface: 327.529	Negative charged surface: 150.511	Volume: 230.875
Hydrophobic surface: 258.313	Hydrophilic surface: 219.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02016423
IFLAB-ZINC04106450