MMsINC Database Search


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

MMsINC code: MMs02825276

Type: Neutral
Formula: C₁₅H₁₆FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCCN

InChI:

InChI=1/C15H16FN3O3/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22/h5-8,18H,1-4,17H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0649 kcal/mol

Physical Properties
Molecular Weight: 305.309 g/mol	logS: -2.37922	SlogP: 1.3299	Reactive groups: 1

Topological Properties
Globularity: 0.0248675	Sterimol/B1: 2.48921	Sterimol/B2: 2.73275	Sterimol/B3: 3.02925
Sterimol/B4: 8.32863	Sterimol/L: 15.8856

Surface and Volume Properties
Accessible surface: 526.398	Positive charged surface: 336.795	Negative charged surface: 189.603	Volume: 273.375
Hydrophobic surface: 271.894	Hydrophilic surface: 254.504

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.