MMsINC Database Search


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MMsINC code: MMs00140100

Type: Neutral
Formula: C₁₄H₁₁FN₄

SMILES:

Fc1cc(Nc2nc(N)c3c(n2)cccc3)ccc1

InChI:

InChI=1/C14H11FN4/c15-9-4-3-5-10(8-9)17-14-18-12-7-2-1-6-11(12)13(16)19-14/h1-8H,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.44 kcal/mol

Physical Properties
Molecular Weight: 254.268 g/mol	logS: -4.6836	SlogP: 3.0947	Reactive groups: 0

Topological Properties
Globularity: 0.0216762	Sterimol/B1: 2.5249	Sterimol/B2: 2.86807	Sterimol/B3: 4.0779
Sterimol/B4: 4.58688	Sterimol/L: 14.3587

Surface and Volume Properties
Accessible surface: 457.958	Positive charged surface: 254.581	Negative charged surface: 197.969	Volume: 231.25
Hydrophobic surface: 341.54	Hydrophilic surface: 116.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.