MMsINC Database Search


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

MMsINC code: MMs02110704

Type: Neutral
Formula: C₁₆H₁₄FN₅

SMILES:

Fc1ccccc1Cc1c(nc(nc1N)-c1ncccc1)N

InChI:

InChI=1/C16H14FN5/c17-12-6-2-1-5-10(12)9-11-14(18)21-16(22-15(11)19)13-7-3-4-8-20-13/h1-8H,9H2,(H4,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7708 kcal/mol

Physical Properties
Molecular Weight: 295.321 g/mol	logS: -3.84625	SlogP: 2.43287	Reactive groups: 0

Topological Properties
Globularity: 0.106229	Sterimol/B1: 3.03967	Sterimol/B2: 3.31879	Sterimol/B3: 4.89848
Sterimol/B4: 5.76936	Sterimol/L: 15.2048

Surface and Volume Properties
Accessible surface: 510.235	Positive charged surface: 328.895	Negative charged surface: 181.34	Volume: 272.5
Hydrophobic surface: 365.319	Hydrophilic surface: 144.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.