MMsINC Database Search


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

MMsINC code: MMs00612507

Type: Neutral
Formula: C₁₉H₁₆FN₅

SMILES:

Fc1ccc(cc1)CNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C19H16FN5/c1-13-3-2-4-16(9-13)25-19-17(11-24-25)18(22-12-23-19)21-10-14-5-7-15(20)8-6-14/h2-9,11-12H,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5091 kcal/mol

Physical Properties
Molecular Weight: 333.37 g/mol	logS: -5.69735	SlogP: 4.14152	Reactive groups: 0

Topological Properties
Globularity: 0.0346812	Sterimol/B1: 2.4233	Sterimol/B2: 3.24656	Sterimol/B3: 4.13666
Sterimol/B4: 7.12154	Sterimol/L: 18.8525

Surface and Volume Properties
Accessible surface: 599.956	Positive charged surface: 366.686	Negative charged surface: 227.734	Volume: 314.375
Hydrophobic surface: 517.441	Hydrophilic surface: 82.515

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.