MMsINC Database Search


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

MMsINC code: MMs03381633

Type: Neutral
Formula: C₁₅H₁₄FN₃

SMILES:

Fc1nc(NCCc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C15H14FN3/c16-14-6-3-7-15(19-14)17-9-8-11-10-18-13-5-2-1-4-12(11)13/h1-7,10,18H,8-9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8219 kcal/mol

Physical Properties
Molecular Weight: 255.296 g/mol	logS: -2.95997	SlogP: 3.35657	Reactive groups: 0

Topological Properties
Globularity: 0.0899504	Sterimol/B1: 2.44957	Sterimol/B2: 2.75301	Sterimol/B3: 4.61468
Sterimol/B4: 6.62894	Sterimol/L: 15.1241

Surface and Volume Properties
Accessible surface: 492.033	Positive charged surface: 277.688	Negative charged surface: 209.626	Volume: 249.25
Hydrophobic surface: 377.957	Hydrophilic surface: 114.076

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.