MMsINC Database Search


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MMsINC code: MMs01302446

Type: Tautomer
Formula: C₁₅H₁₁F₂N₅

SMILES:

Fc1cc(ccc1F)C1n2c3c(nc2N=C(N1)N)cccc3

InChI:

InChI=1/C15H11F2N5/c16-9-6-5-8(7-10(9)17)13-20-14(18)21-15-19-11-3-1-2-4-12(11)22(13)15/h1-7,13H,(H3,18,19,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2162 kcal/mol

Physical Properties
Molecular Weight: 299.284 g/mol	logS: -4.93183	SlogP: 2.5063	Reactive groups: 0

Topological Properties
Globularity: 0.163777	Sterimol/B1: 3.24833	Sterimol/B2: 4.07952	Sterimol/B3: 5.27028
Sterimol/B4: 5.36495	Sterimol/L: 12.2243

Surface and Volume Properties
Accessible surface: 478.546	Positive charged surface: 250.815	Negative charged surface: 227.732	Volume: 254.625
Hydrophobic surface: 330.129	Hydrophilic surface: 148.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01302445
ENAMINE-ZINC03194457