MMsINC Database Search


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

MMsINC code: MMs00844029

Type: Neutral
Formula: C₁₈H₁₇FN₄

SMILES:

Fc1ccc(cc1)C1Nc2n(ncn2)C(C1)c1ccccc1C

InChI:

InChI=1/C18H17FN4/c1-12-4-2-3-5-15(12)17-10-16(13-6-8-14(19)9-7-13)22-18-20-11-21-23(17)18/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6402 kcal/mol

Physical Properties
Molecular Weight: 308.36 g/mol	logS: -4.9309	SlogP: 4.06292	Reactive groups: 0

Topological Properties
Globularity: 0.196018	Sterimol/B1: 2.16295	Sterimol/B2: 2.4529	Sterimol/B3: 6.52655
Sterimol/B4: 7.83172	Sterimol/L: 14.3942

Surface and Volume Properties
Accessible surface: 531.315	Positive charged surface: 316.258	Negative charged surface: 215.057	Volume: 294.75
Hydrophobic surface: 437.45	Hydrophilic surface: 93.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.