MMsINC Database Search


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

MMsINC code: MMs02625862

Type: Neutral
Formula: C₁₄H₁₃FN₂

SMILES:

Fc1c2c(nc3c(CC4CC3C4)c2N)ccc1

InChI:

InChI=1/C14H13FN2/c15-10-2-1-3-11-12(10)13(16)9-6-7-4-8(5-7)14(9)17-11/h1-3,7-8H,4-6H2,(H2,16,17)/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4492 kcal/mol

Physical Properties
Molecular Weight: 228.27 g/mol	logS: -3.17782	SlogP: 3.00577	Reactive groups: 0

Topological Properties
Globularity: 0.0628797	Sterimol/B1: 3.12536	Sterimol/B2: 3.40332	Sterimol/B3: 3.45057
Sterimol/B4: 5.81161	Sterimol/L: 12.1661

Surface and Volume Properties
Accessible surface: 412.321	Positive charged surface: 161.785	Negative charged surface: 103.544	Volume: 215.5
Hydrophobic surface: 347.879	Hydrophilic surface: 64.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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.