MMsINC Database Search


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

MMsINC code: MMs00812340

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1ccc(cc1)/C(=N/Nc1nc(nc(c1)C)-c1ccccc1)/C

InChI:

InChI=1/C19H17FN4/c1-13-12-18(22-19(21-13)16-6-4-3-5-7-16)24-23-14(2)15-8-10-17(20)11-9-15/h3-12H,1-2H3,(H,21,22,24)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9138 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -5.82122	SlogP: 4.42722	Reactive groups: 0

Topological Properties
Globularity: 0.00528787	Sterimol/B1: 2.35747	Sterimol/B2: 2.51214	Sterimol/B3: 2.51478
Sterimol/B4: 9.8935	Sterimol/L: 15.882

Surface and Volume Properties
Accessible surface: 593.591	Positive charged surface: 317.703	Negative charged surface: 270.296	Volume: 314.25
Hydrophobic surface: 541.192	Hydrophilic surface: 52.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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.