MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02707311

Type: Neutral
Formula: C₁₄H₁₁FN₄

SMILES:

Fc1ccccc1Nc1nc(N)c2c(n1)cccc2

InChI:

InChI=1/C14H11FN4/c15-10-6-2-4-8-12(10)18-14-17-11-7-3-1-5-9(11)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)=50.4125 kcal/mol

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

Topological Properties
Globularity: 0.0134045	Sterimol/B1: 2.4119	Sterimol/B2: 2.69767	Sterimol/B3: 4.12781
Sterimol/B4: 4.58435	Sterimol/L: 14.361

Surface and Volume Properties
Accessible surface: 456.738	Positive charged surface: 255.588	Negative charged surface: 195.614	Volume: 233
Hydrophobic surface: 342.274	Hydrophilic surface: 114.464

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.