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MMsINC code: MMs00567397

Type: Tautomer
Formula: C₁₅H₁₁F₂N₅

SMILES:

Fc1cc(cc(F)c1)C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C15H11F2N5/c16-9-5-8(6-10(17)7-9)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)=15.2102 kcal/mol

Physical Properties
Molecular Weight: 299.284 g/mol	logS: -4.93183	SlogP: 2.6971	Reactive groups: 0

Topological Properties
Globularity: 0.158166	Sterimol/B1: 3.34334	Sterimol/B2: 3.74815	Sterimol/B3: 3.95437
Sterimol/B4: 7.93109	Sterimol/L: 12.4792

Surface and Volume Properties
Accessible surface: 483.829	Positive charged surface: 258.775	Negative charged surface: 225.053	Volume: 254
Hydrophobic surface: 332.59	Hydrophilic surface: 151.239

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

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Parent related molecule:

MMs00567396
CHEMBLOCK-ZINC04632322