MMsINC Database Search


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

MMsINC code: MMs02611568

Type: Neutral
Formula: C₁₉H₁₇FN₄O₂

SMILES:

Fc1cc(NC(=O)N2CC3=C(N=C4N(C(=CC=C4)C)C3=O)CC2)ccc1

InChI:

InChI=1/C19H17FN4O2/c1-12-4-2-7-17-22-16-8-9-23(11-15(16)18(25)24(12)17)19(26)21-14-6-3-5-13(20)10-14/h2-7,10H,8-9,11H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3075 kcal/mol

Physical Properties
Molecular Weight: 352.369 g/mol	logS: -4.15979	SlogP: 3.0317	Reactive groups: 0

Topological Properties
Globularity: 0.0417383	Sterimol/B1: 2.13909	Sterimol/B2: 2.91311	Sterimol/B3: 3.84479
Sterimol/B4: 7.86698	Sterimol/L: 17.6979

Surface and Volume Properties
Accessible surface: 584.509	Positive charged surface: 346.147	Negative charged surface: 238.362	Volume: 317.125
Hydrophobic surface: 504.514	Hydrophilic surface: 79.995

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.